[(Z)-4-imino-3-[7-methoxy-2-oxo-3-[(6-oxo-1H-pyridin-3-yl)carbamoyl]-1-(pyridin-2-ylmethyl)quinolin-6-yl]pent-2-en-2-yl]oxidanium

C27H26N5O5+ — CID 145221964

IUPAC[(Z)-4-imino-3-[7-methoxy-2-oxo-3-[(6-oxo-1H-pyridin-3-yl)carbamoyl]-1-(pyridin-2-ylmethyl)quinolin-6-yl]pent-2-en-2-yl]oxidanium
SMILES[H]/N=C(C)/C(=C(/C)[OH2+])c1cc2cc(C(=O)Nc3ccc(=O)[nH]c3)c(=O)n(Cc3ccccn3)c2cc1OC
InChIInChI=1S/C27H25N5O5/c1-15(28)25(16(2)33)20-10-17-11-21(26(35)31-18-7-8-24(34)30-13-18)27(36)32(22(17)12-23(20)37-3)14-19-6-4-5-9-29-19/h4-13,28,33H,14H2,1-3H3,(H,30,34)(H,31,35)/p+1/b25-16+,28-15+
InChIKeyQBRVRFGENAPAQE-AFSIHQNFSA-O
MW500.54 g/mol
LogP2.89
Rot. Bonds7

About [(Z)-4-imino-3-[7-methoxy-2-oxo-3-[(6-oxo-1H-pyridin-3-yl)carbamoyl]-1-(pyridin-2-ylmethyl)quinolin-6-yl]pent-2-en-2-yl]oxidanium

[(Z)-4-imino-3-[7-methoxy-2-oxo-3-[(6-oxo-1H-pyridin-3-yl)carbamoyl]-1-(pyridin-2-ylmethyl)quinolin-6-yl]pent-2-en-2-yl]oxidanium (PubChem CID 145221964) has the molecular formula C27H26N5O5+ and a molecular weight of 500.54 g/mol. Its IUPAC name is [(Z)-4-imino-3-[7-methoxy-2-oxo-3-[(6-oxo-1H-pyridin-3-yl)carbamoyl]-1-(pyridin-2-ylmethyl)quinolin-6-yl]pent-2-en-2-yl]oxidanium.

Molecular Properties

Compound Name[(Z)-4-imino-3-[7-methoxy-2-oxo-3-[(6-oxo-1H-pyridin-3-yl)carbamoyl]-1-(pyridin-2-ylmethyl)quinolin-6-yl]pent-2-en-2-yl]oxidanium
PubChem CID145221964
Molecular FormulaC27H26N5O5+
Molecular Weight500.54 g/mol
Exact Mass500.19
IUPAC Name[(Z)-4-imino-3-[7-methoxy-2-oxo-3-[(6-oxo-1H-pyridin-3-yl)carbamoyl]-1-(pyridin-2-ylmethyl)quinolin-6-yl]pent-2-en-2-yl]oxidanium
SMILES[H]/N=C(C)/C(=C(/C)[OH2+])c1cc2cc(C(=O)Nc3ccc(=O)[nH]c3)c(=O)n(Cc3ccccn3)c2cc1OC
InChIInChI=1S/C27H25N5O5/c1-15(28)25(16(2)33)20-10-17-11-21(26(35)31-18-7-8-24(34)30-13-18)27(36)32(22(17)12-23(20)37-3)14-19-6-4-5-9-29-19/h4-13,28,33H,14H2,1-3H3,(H,30,34)(H,31,35)/p+1/b25-16+,28-15+
InChIKeyQBRVRFGENAPAQE-AFSIHQNFSA-O
XLogP2.89
TPSA152.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-acetamidophenyl)-2,4-dioxo-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026413
N-(2-methoxyphenyl)-2,4-dioxo-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026398
N-(2,4-dimethoxyphenyl)-2,4-dioxo-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026401
2,4-dioxo-3-(pyridin-2-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidine-5-carboxamide
CID 121026572
methyl 2-[[2,4-dioxo-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carbonyl]amino]benzoate
CID 121026409
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026385
6-bromo-3-(1H-imidazol-2-yl)-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one
CID 140936470
N-(4-ethoxyphenyl)-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 39887261
N-(3,4-dimethoxyphenyl)-1-ethyl-2-oxo-1,8-naphthyridine-3-carboxamide
CID 7619926
6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-(4-fluorophenyl)acetyl]-7-methoxy-1-(pyridin-2-ylmethyl)quinolin-2-one
CID 162170313
5-acetamido-2-methoxy-N-(pyridin-2-ylmethyl)benzamide
CID 110764476
N-(6-methyl-1,3-benzothiazol-2-yl)-2,4-dioxo-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026488

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-imino-3-[7-methoxy-2-oxo-3-[(6-oxo-1H-pyridin-3-yl)carbamoyl]-1-(pyridin-2-ylmethyl)quinolin-6-yl]pent-2-en-2-yl]oxidanium?
The IUPAC name of [(Z)-4-imino-3-[7-methoxy-2-oxo-3-[(6-oxo-1H-pyridin-3-yl)carbamoyl]-1-(pyridin-2-ylmethyl)quinolin-6-yl]pent-2-en-2-yl]oxidanium (CID 145221964) is [(Z)-4-imino-3-[7-methoxy-2-oxo-3-[(6-oxo-1H-pyridin-3-yl)carbamoyl]-1-(pyridin-2-ylmethyl)quinolin-6-yl]pent-2-en-2-yl]oxidanium.
What is the SMILES notation for [(Z)-4-imino-3-[7-methoxy-2-oxo-3-[(6-oxo-1H-pyridin-3-yl)carbamoyl]-1-(pyridin-2-ylmethyl)quinolin-6-yl]pent-2-en-2-yl]oxidanium?
The canonical SMILES for [(Z)-4-imino-3-[7-methoxy-2-oxo-3-[(6-oxo-1H-pyridin-3-yl)carbamoyl]-1-(pyridin-2-ylmethyl)quinolin-6-yl]pent-2-en-2-yl]oxidanium is [H]/N=C(C)/C(=C(/C)[OH2+])c1cc2cc(C(=O)Nc3ccc(=O)[nH]c3)c(=O)n(Cc3ccccn3)c2cc1OC.
What is the InChIKey of [(Z)-4-imino-3-[7-methoxy-2-oxo-3-[(6-oxo-1H-pyridin-3-yl)carbamoyl]-1-(pyridin-2-ylmethyl)quinolin-6-yl]pent-2-en-2-yl]oxidanium?
The InChIKey is QBRVRFGENAPAQE-AFSIHQNFSA-O. The full InChI is InChI=1S/C27H25N5O5/c1-15(28)25(16(2)33)20-10-17-11-21(26(35)31-18-7-8-24(34)30-13-18)27(36)32(22(17)12-23(20)37-3)14-19-6-4-5-9-29-19/h4-13,28,33H,14H2,1-3H3,(H,30,34)(H,31,35)/p+1/b25-16+,28-15+.
What are the key properties of [(Z)-4-imino-3-[7-methoxy-2-oxo-3-[(6-oxo-1H-pyridin-3-yl)carbamoyl]-1-(pyridin-2-ylmethyl)quinolin-6-yl]pent-2-en-2-yl]oxidanium?
[(Z)-4-imino-3-[7-methoxy-2-oxo-3-[(6-oxo-1H-pyridin-3-yl)carbamoyl]-1-(pyridin-2-ylmethyl)quinolin-6-yl]pent-2-en-2-yl]oxidanium has a molecular weight of 500.54 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-imino-3-[7-methoxy-2-oxo-3-[(6-oxo-1H-pyridin-3-yl)carbamoyl]-1-(pyridin-2-ylmethyl)quinolin-6-yl]pent-2-en-2-yl]oxidanium is sourced from PubChem (CID 145221964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).