[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

C23H30N5O3+ — CID 152844416

IUPAC[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
SMILES[H]/N=C(\C=C[NH2+]C(CC(=O)O)c1ccc(OC)nc1)CCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C23H29N5O3/c1-31-21-10-8-17(15-27-21)20(14-22(29)30)25-13-11-18(24)5-2-6-19-9-7-16-4-3-12-26-23(16)28-19/h7-11,13,15,20,24-25H,2-6,12,14H2,1H3,(H,26,28)(H,29,30)/p+1/b13-11?,24-18-
InChIKeySZXMTIIDRFOFJQ-KQOPAAJHSA-O
MW424.53 g/mol
LogP2.48
Rot. Bonds11

About [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

[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 (PubChem CID 152844416) has the molecular formula C23H30N5O3+ and a molecular weight of 424.53 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID152844416
Molecular FormulaC23H30N5O3+
Molecular Weight424.53 g/mol
Exact Mass424.23
IUPAC Name[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
SMILES[H]/N=C(\C=C[NH2+]C(CC(=O)O)c1ccc(OC)nc1)CCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C23H29N5O3/c1-31-21-10-8-17(15-27-21)20(14-22(29)30)25-13-11-18(24)5-2-6-19-9-7-16-4-3-12-26-23(16)28-19/h7-11,13,15,20,24-25H,2-6,12,14H2,1H3,(H,26,28)(H,29,30)/p+1/b13-11?,24-18-
InChIKeySZXMTIIDRFOFJQ-KQOPAAJHSA-O
XLogP2.48
TPSA124.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

(3S)-3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid
CID 160984281
(Z)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-2-en-4-imine
CID 142348115
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-(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-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid
CID 134500045
ethyl 3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-methoxy-3-pyridinyl)propanoate
CID 147451564
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
(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
(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-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid
CID 134499916
3-(6-methoxypyridazin-3-yl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 18475429
ethyl 3-(6-methoxy-3-pyridinyl)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]triazol-2-yl]propanoate
CID 134500350

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [H]/N=C(\C=C[NH2+]C(CC(=O)O)c1ccc(OC)nc1)CCCc1ccc2c(n1)NCCC2.
What is the InChIKey of [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?
The InChIKey is SZXMTIIDRFOFJQ-KQOPAAJHSA-O. The full InChI is InChI=1S/C23H29N5O3/c1-31-21-10-8-17(15-27-21)20(14-22(29)30)25-13-11-18(24)5-2-6-19-9-7-16-4-3-12-26-23(16)28-19/h7-11,13,15,20,24-25H,2-6,12,14H2,1H3,(H,26,28)(H,29,30)/p+1/b13-11?,24-18-.
What are the key properties of [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?
[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 has a molecular weight of 424.53 g/mol, XLogP of 2.48, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 152844416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).