2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid;2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid

C66H92N4O9 — CID 163535941

IUPAC2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid;2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid
SMILESCOc1cc(CCCCO[C@@H]2CCN(C(C(=O)O)c3cc(C)ccc3[C@@H]3CCCCO3)C2)nc2c1CCC(C)C2.Cc1ccc([C@@H]2CCCCO2)c(C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CC(C)(C)CC4)C2)c1
InChIInChI=1S/C33H46N2O5.C33H46N2O4/c1-22-10-12-26(30-9-5-7-17-40-30)28(18-22)32(33(36)37)35-15-14-25(21-35)39-16-6-4-8-24-20-31(38-3)27-13-11-23(2)19-29(27)34-24;1-23-10-13-27(30-9-5-7-19-39-30)28(20-23)31(32(36)37)35-17-15-26(22-35)38-18-6-4-8-25-12-11-24-14-16-33(2,3)21-29(24)34-25/h10,12,18,20,23,25,30,32H,4-9,11,13-17,19,21H2,1-3H3,(H,36,37);10-13,20,26,30-31H,4-9,14-19,21-22H2,1-3H3,(H,36,37)/t23?,25-,30+,32?;26-,30+,31?/m11/s1
InChIKeyDWYRWZYGZOWDKM-YUKWCBCQSA-N
MW1085.48 g/mol
LogP12.39
Rot. Bonds21

About 2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid;2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid

2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid;2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid (PubChem CID 163535941) has the molecular formula C66H92N4O9 and a molecular weight of 1085.48 g/mol. Its IUPAC name is 2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid;2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid;2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid
PubChem CID163535941
Molecular FormulaC66H92N4O9
Molecular Weight1085.48 g/mol
Exact Mass1084.69
IUPAC Name2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid;2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid
SMILESCOc1cc(CCCCO[C@@H]2CCN(C(C(=O)O)c3cc(C)ccc3[C@@H]3CCCCO3)C2)nc2c1CCC(C)C2.Cc1ccc([C@@H]2CCCCO2)c(C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CC(C)(C)CC4)C2)c1
InChIInChI=1S/C33H46N2O5.C33H46N2O4/c1-22-10-12-26(30-9-5-7-17-40-30)28(18-22)32(33(36)37)35-15-14-25(21-35)39-16-6-4-8-24-20-31(38-3)27-13-11-23(2)19-29(27)34-24;1-23-10-13-27(30-9-5-7-19-39-30)28(20-23)31(32(36)37)35-17-15-26(22-35)38-18-6-4-8-25-12-11-24-14-16-33(2,3)21-29(24)34-25/h10,12,18,20,23,25,30,32H,4-9,11,13-17,19,21H2,1-3H3,(H,36,37);10-13,20,26,30-31H,4-9,14-19,21-22H2,1-3H3,(H,36,37)/t23?,25-,30+,32?;26-,30+,31?/m11/s1
InChIKeyDWYRWZYGZOWDKM-YUKWCBCQSA-N
XLogP12.39
TPSA153.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.48
LogP ≤ 512.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid;2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid with MolForge

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Related Compounds

2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 158599951
2-[2-(4,4-difluorocyclohexyl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyl-1,4-dioxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane
CID 159238145
2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;sulfane
CID 158871852
2-[2-(4,4-difluorocyclohexyl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 159238146
2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 163961588
(2R)-2-[5-fluoro-2-(oxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 159706793
2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
CID 175130771
(2R)-2-[5-fluoro-2-(5-fluoro-5-methyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 160871389
(2S)-2-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
CID 146431870
(2S)-2-[2-(5,5-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 159346890
2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid;methyl 2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
CID 162178346
tert-butyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
CID 146417282

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid;2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid;2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid (CID 163535941) is 2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid;2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid;2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid;2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid is COc1cc(CCCCO[C@@H]2CCN(C(C(=O)O)c3cc(C)ccc3[C@@H]3CCCCO3)C2)nc2c1CCC(C)C2.Cc1ccc([C@@H]2CCCCO2)c(C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CC(C)(C)CC4)C2)c1.
What is the InChIKey of 2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid;2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid?
The InChIKey is DWYRWZYGZOWDKM-YUKWCBCQSA-N. The full InChI is InChI=1S/C33H46N2O5.C33H46N2O4/c1-22-10-12-26(30-9-5-7-17-40-30)28(18-22)32(33(36)37)35-15-14-25(21-35)39-16-6-4-8-24-20-31(38-3)27-13-11-23(2)19-29(27)34-24;1-23-10-13-27(30-9-5-7-19-39-30)28(20-23)31(32(36)37)35-17-15-26(22-35)38-18-6-4-8-25-12-11-24-14-16-33(2,3)21-29(24)34-25/h10,12,18,20,23,25,30,32H,4-9,11,13-17,19,21H2,1-3H3,(H,36,37);10-13,20,26,30-31H,4-9,14-19,21-22H2,1-3H3,(H,36,37)/t23?,25-,30+,32?;26-,30+,31?/m11/s1.
What are the key properties of 2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid;2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid?
2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid;2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid has a molecular weight of 1085.48 g/mol, XLogP of 12.39, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid;2-[(3R)-3-[4-(4-methoxy-7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-methyl-2-[(2S)-oxan-2-yl]phenyl]acetic acid is sourced from PubChem (CID 163535941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).