(3S)-3-(6-methoxy-3-pyridinyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid

C23H29N5O4 — CID 134500412

IUPAC(3S)-3-(6-methoxy-3-pyridinyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)NC(=O)N2CC(CCc3ccc4c(n3)NCCC4)C2)cn1
InChIInChI=1S/C23H29N5O4/c1-32-20-9-6-17(12-25-20)19(11-21(29)30)27-23(31)28-13-15(14-28)4-7-18-8-5-16-3-2-10-24-22(16)26-18/h5-6,8-9,12,15,19H,2-4,7,10-11,13-14H2,1H3,(H,24,26)(H,27,31)(H,29,30)/t19-/m0/s1
InChIKeyDPLILMBCLUFHIQ-IBGZPJMESA-N
MW439.52 g/mol
LogP2.63
Rot. Bonds8

About (3S)-3-(6-methoxy-3-pyridinyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid

(3S)-3-(6-methoxy-3-pyridinyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid (PubChem CID 134500412) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is (3S)-3-(6-methoxy-3-pyridinyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(6-methoxy-3-pyridinyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid
PubChem CID134500412
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name(3S)-3-(6-methoxy-3-pyridinyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)NC(=O)N2CC(CCc3ccc4c(n3)NCCC4)C2)cn1
InChIInChI=1S/C23H29N5O4/c1-32-20-9-6-17(12-25-20)19(11-21(29)30)27-23(31)28-13-15(14-28)4-7-18-8-5-16-3-2-10-24-22(16)26-18/h5-6,8-9,12,15,19H,2-4,7,10-11,13-14H2,1H3,(H,24,26)(H,27,31)(H,29,30)/t19-/m0/s1
InChIKeyDPLILMBCLUFHIQ-IBGZPJMESA-N
XLogP2.63
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-3-(6-methoxy-3-pyridinyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(3S)-3-(2-methylpyrimidin-5-yl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid
CID 134500878
(3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid
CID 134500045
(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid
CID 139450718
3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid
CID 56974346
(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane
CID 160791859
3-(6-methoxy-3-pyridinyl)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]propanoic acid
CID 10253985
3-[4-(ethylcarbamoyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazol-3-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid
CID 175266927
3-(3,5-dichlorophenyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid
CID 139450840
3-(6-methoxy-3-pyridinyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
CID 10072507
3-(6-methoxy-3-pyridinyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]pyrazol-3-yl]butanoic acid
CID 163457245
(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid
CID 134500120
[2-carboxy-1-(6-methoxy-3-pyridinyl)ethyl]-[3-imino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-1-enyl]azanium
CID 152844416

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-methoxy-3-pyridinyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(6-methoxy-3-pyridinyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid (CID 134500412) is (3S)-3-(6-methoxy-3-pyridinyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(6-methoxy-3-pyridinyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(6-methoxy-3-pyridinyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid is COc1ccc([C@H](CC(=O)O)NC(=O)N2CC(CCc3ccc4c(n3)NCCC4)C2)cn1.
What is the InChIKey of (3S)-3-(6-methoxy-3-pyridinyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid?
The InChIKey is DPLILMBCLUFHIQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29N5O4/c1-32-20-9-6-17(12-25-20)19(11-21(29)30)27-23(31)28-13-15(14-28)4-7-18-8-5-16-3-2-10-24-22(16)26-18/h5-6,8-9,12,15,19H,2-4,7,10-11,13-14H2,1H3,(H,24,26)(H,27,31)(H,29,30)/t19-/m0/s1.
What are the key properties of (3S)-3-(6-methoxy-3-pyridinyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid?
(3S)-3-(6-methoxy-3-pyridinyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid has a molecular weight of 439.52 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6-methoxy-3-pyridinyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 134500412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).