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

C23H31N3O4 — CID 11452690

IUPAC(3S,7S)-7-hydroxy-3-(6-methoxy-3-pyridinyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCOc1ccc([C@@H](CCC[C@H](O)CCc2ccc3c(n2)NCCC3)CC(=O)O)cn1
InChIInChI=1S/C23H31N3O4/c1-30-21-12-8-18(15-25-21)17(14-22(28)29)4-2-6-20(27)11-10-19-9-7-16-5-3-13-24-23(16)26-19/h7-9,12,15,17,20,27H,2-6,10-11,13-14H2,1H3,(H,24,26)(H,28,29)/t17-,20-/m0/s1
InChIKeyLPDONRQJLDDGHH-PXNSSMCTSA-N
MW413.52 g/mol
LogP3.57
Rot. Bonds11

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

(3S,7S)-7-hydroxy-3-(6-methoxy-3-pyridinyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 11452690) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is (3S,7S)-7-hydroxy-3-(6-methoxy-3-pyridinyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name(3S,7S)-7-hydroxy-3-(6-methoxy-3-pyridinyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID11452690
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name(3S,7S)-7-hydroxy-3-(6-methoxy-3-pyridinyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESCOc1ccc([C@@H](CCC[C@H](O)CCc2ccc3c(n2)NCCC3)CC(=O)O)cn1
InChIInChI=1S/C23H31N3O4/c1-30-21-12-8-18(15-25-21)17(14-22(28)29)4-2-6-20(27)11-10-19-9-7-16-5-3-13-24-23(16)26-19/h7-9,12,15,17,20,27H,2-6,10-11,13-14H2,1H3,(H,24,26)(H,28,29)/t17-,20-/m0/s1
InChIKeyLPDONRQJLDDGHH-PXNSSMCTSA-N
XLogP3.57
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,7S)-7-hydroxy-3-(6-methoxy-3-pyridinyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of (3S,7S)-7-hydroxy-3-(6-methoxy-3-pyridinyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 11452690) is (3S,7S)-7-hydroxy-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,7S)-7-hydroxy-3-(6-methoxy-3-pyridinyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for (3S,7S)-7-hydroxy-3-(6-methoxy-3-pyridinyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is COc1ccc([C@@H](CCC[C@H](O)CCc2ccc3c(n2)NCCC3)CC(=O)O)cn1.
What is the InChIKey of (3S,7S)-7-hydroxy-3-(6-methoxy-3-pyridinyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is LPDONRQJLDDGHH-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-30-21-12-8-18(15-25-21)17(14-22(28)29)4-2-6-20(27)11-10-19-9-7-16-5-3-13-24-23(16)26-19/h7-9,12,15,17,20,27H,2-6,10-11,13-14H2,1H3,(H,24,26)(H,28,29)/t17-,20-/m0/s1.
What are the key properties of (3S,7S)-7-hydroxy-3-(6-methoxy-3-pyridinyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
(3S,7S)-7-hydroxy-3-(6-methoxy-3-pyridinyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 413.52 g/mol, XLogP of 3.57, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-7-hydroxy-3-(6-methoxy-3-pyridinyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 11452690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).