2-(3-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid

C26H31ClN4O3 — CID 135312275

IUPAC2-(3-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1cccc(Cl)c1)N1CC[C@@H](C(=O)N2CCC(c3ccc4c(n3)NCCC4)CC2)C1
InChIInChI=1S/C26H31ClN4O3/c27-21-5-1-3-19(15-21)23(26(33)34)31-14-10-20(16-31)25(32)30-12-8-17(9-13-30)22-7-6-18-4-2-11-28-24(18)29-22/h1,3,5-7,15,17,20,23H,2,4,8-14,16H2,(H,28,29)(H,33,34)/t20-,23?/m1/s1
InChIKeyZIPDRPCUBCNVCI-PPUHSXQSSA-N
MW483.01 g/mol
LogP3.95
Rot. Bonds5

About 2-(3-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid

2-(3-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid (PubChem CID 135312275) has the molecular formula C26H31ClN4O3 and a molecular weight of 483.01 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
PubChem CID135312275
Molecular FormulaC26H31ClN4O3
Molecular Weight483.01 g/mol
Exact Mass482.21
IUPAC Name2-(3-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1cccc(Cl)c1)N1CC[C@@H](C(=O)N2CCC(c3ccc4c(n3)NCCC4)CC2)C1
InChIInChI=1S/C26H31ClN4O3/c27-21-5-1-3-19(15-21)23(26(33)34)31-14-10-20(16-31)25(32)30-12-8-17(9-13-30)22-7-6-18-4-2-11-28-24(18)29-22/h1,3,5-7,15,17,20,23H,2,4,8-14,16H2,(H,28,29)(H,33,34)/t20-,23?/m1/s1
InChIKeyZIPDRPCUBCNVCI-PPUHSXQSSA-N
XLogP3.95
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-(3-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid (CID 135312275) is 2-(3-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-(3-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid is O=C(O)C(c1cccc(Cl)c1)N1CC[C@@H](C(=O)N2CCC(c3ccc4c(n3)NCCC4)CC2)C1.
What is the InChIKey of 2-(3-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is ZIPDRPCUBCNVCI-PPUHSXQSSA-N. The full InChI is InChI=1S/C26H31ClN4O3/c27-21-5-1-3-19(15-21)23(26(33)34)31-14-10-20(16-31)25(32)30-12-8-17(9-13-30)22-7-6-18-4-2-11-28-24(18)29-22/h1,3,5-7,15,17,20,23H,2,4,8-14,16H2,(H,28,29)(H,33,34)/t20-,23?/m1/s1.
What are the key properties of 2-(3-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?
2-(3-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 483.01 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 135312275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).