(2R)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-phenyl-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrrolidin-1-yl]pyrrolidin-1-yl]acetic acid

C185H241Cl2N19O18 — CID 159491374

IUPAC(2R)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-phenyl-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrrolidin-1-yl]pyrrolidin-1-yl]acetic acid
SMILESCc1ccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)cc1.Cc1ccc([C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)cc1.Cc1cccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)c1.Cc1cccc([C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)c1.O=C(O)C(c1ccccc1)N1CC[C@@H](N2CC[C@@H](CCc3ccc4c(n3)CCCC4)C2)C1.O=C(O)[C@@H](c1ccccc1Cl)N1CCC(N2CCC(Cc3ccc4c(n3)CCCC4)CC2)CC1.O=C(O)[C@H](c1ccccc1Cl)N1CCC(N2CCC(Cc3ccc4c(n3)CCCC4)CC2)CC1
InChIInChI=1S/2C28H36ClN3O2.C27H35N3O2.2C26H34N2O3.2C25H33N3O3/c2*29-25-7-3-2-6-24(25)27(28(33)34)32-17-13-23(14-18-32)31-15-11-20(12-16-31)19-22-10-9-21-5-1-4-8-26(21)30-22;31-27(32)26(22-7-2-1-3-8-22)30-17-15-24(19-30)29-16-14-20(18-29)10-12-23-13-11-21-6-4-5-9-25(21)28-23;2*1-19-7-6-9-21(17-19)25(26(29)30)28-15-14-23(18-28)31-16-5-4-10-22-13-12-20-8-2-3-11-24(20)27-22;2*1-18-7-9-19(10-8-18)23(25(29)30)28-15-13-22(17-28)31-16-3-2-6-21-12-11-20-5-4-14-26-24(20)27-21/h2*2-3,6-7,9-10,20,23,27H,1,4-5,8,11-19H2,(H,33,34);1-3,7-8,11,13,20,24,26H,4-6,9-10,12,14-19H2,(H,31,32);2*6-7,9,12-13,17,23,25H,2-5,8,10-11,14-16,18H2,1H3,(H,29,30);2*7-12,22-23H,2-6,13-17H2,1H3,(H,26,27)(H,29,30)/t2*27-;20-,24-,26?;23-,25+;23-,25-;22-,23+;22-,23-/m1011111/s1
InChIKeyLYFRONUHHNYJKJ-SWMKQMOPSA-N
MW3089.98 g/mol
LogP31.42
Rot. Bonds55

About (2R)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-phenyl-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrrolidin-1-yl]pyrrolidin-1-yl]acetic acid

(2R)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-phenyl-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrrolidin-1-yl]pyrrolidin-1-yl]acetic acid (PubChem CID 159491374) has the molecular formula C185H241Cl2N19O18 and a molecular weight of 3089.98 g/mol. Its IUPAC name is (2R)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-phenyl-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrrolidin-1-yl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-phenyl-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrrolidin-1-yl]pyrrolidin-1-yl]acetic acid
PubChem CID159491374
Molecular FormulaC185H241Cl2N19O18
Molecular Weight3089.98 g/mol
Exact Mass3086.79
IUPAC Name(2R)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-phenyl-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrrolidin-1-yl]pyrrolidin-1-yl]acetic acid
SMILESCc1ccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)cc1.Cc1ccc([C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)cc1.Cc1cccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)c1.Cc1cccc([C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)c1.O=C(O)C(c1ccccc1)N1CC[C@@H](N2CC[C@@H](CCc3ccc4c(n3)CCCC4)C2)C1.O=C(O)[C@@H](c1ccccc1Cl)N1CCC(N2CCC(Cc3ccc4c(n3)CCCC4)CC2)CC1.O=C(O)[C@H](c1ccccc1Cl)N1CCC(N2CCC(Cc3ccc4c(n3)CCCC4)CC2)CC1
InChIInChI=1S/2C28H36ClN3O2.C27H35N3O2.2C26H34N2O3.2C25H33N3O3/c2*29-25-7-3-2-6-24(25)27(28(33)34)32-17-13-23(14-18-32)31-15-11-20(12-16-31)19-22-10-9-21-5-1-4-8-26(21)30-22;31-27(32)26(22-7-2-1-3-8-22)30-17-15-24(19-30)29-16-14-20(18-29)10-12-23-13-11-21-6-4-5-9-25(21)28-23;2*1-19-7-6-9-21(17-19)25(26(29)30)28-15-14-23(18-28)31-16-5-4-10-22-13-12-20-8-2-3-11-24(20)27-22;2*1-18-7-9-19(10-8-18)23(25(29)30)28-15-13-22(17-28)31-16-3-2-6-21-12-11-20-5-4-14-26-24(20)27-21/h2*2-3,6-7,9-10,20,23,27H,1,4-5,8,11-19H2,(H,33,34);1-3,7-8,11,13,20,24,26H,4-6,9-10,12,14-19H2,(H,31,32);2*6-7,9,12-13,17,23,25H,2-5,8,10-11,14-16,18H2,1H3,(H,29,30);2*7-12,22-23H,2-6,13-17H2,1H3,(H,26,27)(H,29,30)/t2*27-;20-,24-,26?;23-,25+;23-,25-;22-,23+;22-,23-/m1011111/s1
InChIKeyLYFRONUHHNYJKJ-SWMKQMOPSA-N
XLogP31.42
TPSA444.71 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds55
Heavy Atoms224
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003089.98
LogP ≤ 531.42
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-phenyl-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrrolidin-1-yl]pyrrolidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-phenyl-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrrolidin-1-yl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-phenyl-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrrolidin-1-yl]pyrrolidin-1-yl]acetic acid (CID 159491374) is (2R)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-phenyl-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrrolidin-1-yl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-phenyl-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrrolidin-1-yl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-phenyl-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrrolidin-1-yl]pyrrolidin-1-yl]acetic acid is Cc1ccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)cc1.Cc1ccc([C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)cc1.Cc1cccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)c1.Cc1cccc([C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)c1.O=C(O)C(c1ccccc1)N1CC[C@@H](N2CC[C@@H](CCc3ccc4c(n3)CCCC4)C2)C1.O=C(O)[C@@H](c1ccccc1Cl)N1CCC(N2CCC(Cc3ccc4c(n3)CCCC4)CC2)CC1.O=C(O)[C@H](c1ccccc1Cl)N1CCC(N2CCC(Cc3ccc4c(n3)CCCC4)CC2)CC1.
What is the InChIKey of (2R)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-phenyl-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrrolidin-1-yl]pyrrolidin-1-yl]acetic acid?
The InChIKey is LYFRONUHHNYJKJ-SWMKQMOPSA-N. The full InChI is InChI=1S/2C28H36ClN3O2.C27H35N3O2.2C26H34N2O3.2C25H33N3O3/c2*29-25-7-3-2-6-24(25)27(28(33)34)32-17-13-23(14-18-32)31-15-11-20(12-16-31)19-22-10-9-21-5-1-4-8-26(21)30-22;31-27(32)26(22-7-2-1-3-8-22)30-17-15-24(19-30)29-16-14-20(18-29)10-12-23-13-11-21-6-4-5-9-25(21)28-23;2*1-19-7-6-9-21(17-19)25(26(29)30)28-15-14-23(18-28)31-16-5-4-10-22-13-12-20-8-2-3-11-24(20)27-22;2*1-18-7-9-19(10-8-18)23(25(29)30)28-15-13-22(17-28)31-16-3-2-6-21-12-11-20-5-4-14-26-24(20)27-21/h2*2-3,6-7,9-10,20,23,27H,1,4-5,8,11-19H2,(H,33,34);1-3,7-8,11,13,20,24,26H,4-6,9-10,12,14-19H2,(H,31,32);2*6-7,9,12-13,17,23,25H,2-5,8,10-11,14-16,18H2,1H3,(H,29,30);2*7-12,22-23H,2-6,13-17H2,1H3,(H,26,27)(H,29,30)/t2*27-;20-,24-,26?;23-,25+;23-,25-;22-,23+;22-,23-/m1011111/s1.
What are the key properties of (2R)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-phenyl-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrrolidin-1-yl]pyrrolidin-1-yl]acetic acid?
(2R)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-phenyl-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrrolidin-1-yl]pyrrolidin-1-yl]acetic acid has a molecular weight of 3089.98 g/mol, XLogP of 31.42, 55 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(2-chlorophenyl)-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid;(2S)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-methylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-phenyl-2-[(3R)-3-[(3R)-3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrrolidin-1-yl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 159491374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).