3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide

C31H33N3O5 — CID 54689036

IUPAC3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide
SMILESCCC(c1cccc(C(=O)N[C@H](C(=O)NCc2ccccn2)C(C)CC)c1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C31H33N3O5/c1-4-19(3)27(30(37)33-18-22-13-8-9-16-32-22)34-29(36)21-12-10-11-20(17-21)23(5-2)26-28(35)24-14-6-7-15-25(24)39-31(26)38/h6-17,19,23,27,35H,4-5,18H2,1-3H3,(H,33,37)(H,34,36)/t19?,23?,27-/m0/s1
InChIKeyQIHKVSBIWBQSSB-VUDGLICPSA-N
MW527.62 g/mol
LogP4.90
Rot. Bonds10

About 3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide

3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide (PubChem CID 54689036) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is 3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide.

Molecular Properties

Compound Name3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide
PubChem CID54689036
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Name3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide
SMILESCCC(c1cccc(C(=O)N[C@H](C(=O)NCc2ccccn2)C(C)CC)c1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C31H33N3O5/c1-4-19(3)27(30(37)33-18-22-13-8-9-16-32-22)34-29(36)21-12-10-11-20(17-21)23(5-2)26-28(35)24-14-6-7-15-25(24)39-31(26)38/h6-17,19,23,27,35H,4-5,18H2,1-3H3,(H,33,37)(H,34,36)/t19?,23?,27-/m0/s1
InChIKeyQIHKVSBIWBQSSB-VUDGLICPSA-N
XLogP4.90
TPSA121.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-Methyl-N-((2-(1-(2-(methylamino)ethyl)piperidin-4-yl)pyridin-4-yl)methyl)-3-phenoxybenzamide
CID 122707126
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CID 9982348
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(6-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10051189
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(2-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10480657
Hydroxyethylamine-based inhibitor 16d
CID 6539270
3-(2-oxo-2H-chromen-3-yl)-N-(pyridin-3-yl)benzamide
CID 942378
(S)-4-Methoxy-2-{[5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-butyric acid
CID 10550051
N,N-Diethyl-5-(spiro[chromene-2,4''-piperidine]-4-yl)picolinamide
CID 11211122
Ethyl 3-hydroxy-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]naphthalene-2-carboxylate
CID 132022623
HIF-1 inhibitor-1
CID 139600307
Hydroxyethylamine-based inhibitor 17d
CID 6539271
4-(2-oxo-1-benzopyran-3-yl)-N-(3-pyridinylmethyl)benzamide
CID 2995798

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide?
The IUPAC name of 3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide (CID 54689036) is 3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide.
What is the SMILES notation for 3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide?
The canonical SMILES for 3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide is CCC(c1cccc(C(=O)N[C@H](C(=O)NCc2ccccn2)C(C)CC)c1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide?
The InChIKey is QIHKVSBIWBQSSB-VUDGLICPSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-4-19(3)27(30(37)33-18-22-13-8-9-16-32-22)34-29(36)21-12-10-11-20(17-21)23(5-2)26-28(35)24-14-6-7-15-25(24)39-31(26)38/h6-17,19,23,27,35H,4-5,18H2,1-3H3,(H,33,37)(H,34,36)/t19?,23?,27-/m0/s1.
What are the key properties of 3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide?
3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide has a molecular weight of 527.62 g/mol, XLogP of 4.90, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide is sourced from PubChem (CID 54689036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).