(3S)-3-(6-methoxy-3-pyridinyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C23H31N3O3 — CID 11486328

IUPAC(3S)-3-(6-methoxy-3-pyridinyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCOc1ccc([C@@H](CCCCCCc2ccc3c(n2)NCCC3)CC(=O)O)cn1
InChIInChI=1S/C23H31N3O3/c1-29-21-13-11-19(16-25-21)18(15-22(27)28)7-4-2-3-5-9-20-12-10-17-8-6-14-24-23(17)26-20/h10-13,16,18H,2-9,14-15H2,1H3,(H,24,26)(H,27,28)/t18-/m0/s1
InChIKeySQIDFFKYMURYAR-SFHVURJKSA-N
MW397.52 g/mol
LogP4.59
Rot. Bonds11

About (3S)-3-(6-methoxy-3-pyridinyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

(3S)-3-(6-methoxy-3-pyridinyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 11486328) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is (3S)-3-(6-methoxy-3-pyridinyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name(3S)-3-(6-methoxy-3-pyridinyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID11486328
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name(3S)-3-(6-methoxy-3-pyridinyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCOc1ccc([C@@H](CCCCCCc2ccc3c(n2)NCCC3)CC(=O)O)cn1
InChIInChI=1S/C23H31N3O3/c1-29-21-13-11-19(16-25-21)18(15-22(27)28)7-4-2-3-5-9-20-12-10-17-8-6-14-24-23(17)26-20/h10-13,16,18H,2-9,14-15H2,1H3,(H,24,26)(H,27,28)/t18-/m0/s1
InChIKeySQIDFFKYMURYAR-SFHVURJKSA-N
XLogP4.59
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-methoxy-3-pyridinyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of (3S)-3-(6-methoxy-3-pyridinyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 11486328) is (3S)-3-(6-methoxy-3-pyridinyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for (3S)-3-(6-methoxy-3-pyridinyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for (3S)-3-(6-methoxy-3-pyridinyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is COc1ccc([C@@H](CCCCCCc2ccc3c(n2)NCCC3)CC(=O)O)cn1.
What is the InChIKey of (3S)-3-(6-methoxy-3-pyridinyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is SQIDFFKYMURYAR-SFHVURJKSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-29-21-13-11-19(16-25-21)18(15-22(27)28)7-4-2-3-5-9-20-12-10-17-8-6-14-24-23(17)26-20/h10-13,16,18H,2-9,14-15H2,1H3,(H,24,26)(H,27,28)/t18-/m0/s1.
What are the key properties of (3S)-3-(6-methoxy-3-pyridinyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
(3S)-3-(6-methoxy-3-pyridinyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 397.52 g/mol, XLogP of 4.59, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6-methoxy-3-pyridinyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 11486328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).