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

C25H32N2O3 — CID 11165725

IUPAC(3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESO=C(O)C[C@H](CCCCCCc1ccc2c(n1)NCCC2)c1ccc2c(c1)OCC2
InChIInChI=1S/C25H32N2O3/c28-24(29)17-20(21-10-9-18-13-15-30-23(18)16-21)6-3-1-2-4-8-22-12-11-19-7-5-14-26-25(19)27-22/h9-12,16,20H,1-8,13-15,17H2,(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeyXBHBFRSVZRSVIA-FQEVSTJZSA-N
MW408.54 g/mol
LogP5.13
Rot. Bonds10

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

(3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 11165725) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name(3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID11165725
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name(3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESO=C(O)C[C@H](CCCCCCc1ccc2c(n1)NCCC2)c1ccc2c(c1)OCC2
InChIInChI=1S/C25H32N2O3/c28-24(29)17-20(21-10-9-18-13-15-30-23(18)16-21)6-3-1-2-4-8-22-12-11-19-7-5-14-26-25(19)27-22/h9-12,16,20H,1-8,13-15,17H2,(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeyXBHBFRSVZRSVIA-FQEVSTJZSA-N
XLogP5.13
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,3-dihydro-1-benzofuran-6-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 11165725) is (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is O=C(O)C[C@H](CCCCCCc1ccc2c(n1)NCCC2)c1ccc2c(c1)OCC2.
What is the InChIKey of (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is XBHBFRSVZRSVIA-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H32N2O3/c28-24(29)17-20(21-10-9-18-13-15-30-23(18)16-21)6-3-1-2-4-8-22-12-11-19-7-5-14-26-25(19)27-22/h9-12,16,20H,1-8,13-15,17H2,(H,26,27)(H,28,29)/t20-/m0/s1.
What are the key properties of (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
(3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 408.54 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 11165725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).