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

C26H31N3O2 — CID 10112695

IUPAC(3S)-3-quinolin-3-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESO=C(O)C[C@H](CCCCCCc1ccc2c(n1)NCCC2)c1cnc2ccccc2c1
InChIInChI=1S/C26H31N3O2/c30-25(31)17-20(22-16-21-9-5-6-12-24(21)28-18-22)8-3-1-2-4-11-23-14-13-19-10-7-15-27-26(19)29-23/h5-6,9,12-14,16,18,20H,1-4,7-8,10-11,15,17H2,(H,27,29)(H,30,31)/t20-/m0/s1
InChIKeyKQJRVLULCJERGE-FQEVSTJZSA-N
MW417.55 g/mol
LogP5.74
Rot. Bonds10

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

(3S)-3-quinolin-3-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 10112695) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is (3S)-3-quinolin-3-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name(3S)-3-quinolin-3-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID10112695
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name(3S)-3-quinolin-3-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESO=C(O)C[C@H](CCCCCCc1ccc2c(n1)NCCC2)c1cnc2ccccc2c1
InChIInChI=1S/C26H31N3O2/c30-25(31)17-20(22-16-21-9-5-6-12-24(21)28-18-22)8-3-1-2-4-11-23-14-13-19-10-7-15-27-26(19)29-23/h5-6,9,12-14,16,18,20H,1-4,7-8,10-11,15,17H2,(H,27,29)(H,30,31)/t20-/m0/s1
InChIKeyKQJRVLULCJERGE-FQEVSTJZSA-N
XLogP5.74
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.74
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-quinolin-3-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of (3S)-3-quinolin-3-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 10112695) is (3S)-3-quinolin-3-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for (3S)-3-quinolin-3-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for (3S)-3-quinolin-3-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is O=C(O)C[C@H](CCCCCCc1ccc2c(n1)NCCC2)c1cnc2ccccc2c1.
What is the InChIKey of (3S)-3-quinolin-3-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is KQJRVLULCJERGE-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H31N3O2/c30-25(31)17-20(22-16-21-9-5-6-12-24(21)28-18-22)8-3-1-2-4-11-23-14-13-19-10-7-15-27-26(19)29-23/h5-6,9,12-14,16,18,20H,1-4,7-8,10-11,15,17H2,(H,27,29)(H,30,31)/t20-/m0/s1.
What are the key properties of (3S)-3-quinolin-3-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
(3S)-3-quinolin-3-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 417.55 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-quinolin-3-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 10112695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).