3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-piperidin-1-ylbenzamide

C26H29N3O5 — CID 55528687

IUPAC3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-piperidin-1-ylbenzamide
SMILESCOc1ccc2c(C)c(CCC(=O)Nc3cc(C(N)=O)ccc3N3CCCCC3)c(=O)oc2c1
InChIInChI=1S/C26H29N3O5/c1-16-19-8-7-18(33-2)15-23(19)34-26(32)20(16)9-11-24(30)28-21-14-17(25(27)31)6-10-22(21)29-12-4-3-5-13-29/h6-8,10,14-15H,3-5,9,11-13H2,1-2H3,(H2,27,31)(H,28,30)
InChIKeyXTDLFTSOMMLTGZ-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.77
Rot. Bonds7

About 3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-piperidin-1-ylbenzamide

3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-piperidin-1-ylbenzamide (PubChem CID 55528687) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is 3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-piperidin-1-ylbenzamide
PubChem CID55528687
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-piperidin-1-ylbenzamide
SMILESCOc1ccc2c(C)c(CCC(=O)Nc3cc(C(N)=O)ccc3N3CCCCC3)c(=O)oc2c1
InChIInChI=1S/C26H29N3O5/c1-16-19-8-7-18(33-2)15-23(19)34-26(32)20(16)9-11-24(30)28-21-14-17(25(27)31)6-10-22(21)29-12-4-3-5-13-29/h6-8,10,14-15H,3-5,9,11-13H2,1-2H3,(H2,27,31)(H,28,30)
InChIKeyXTDLFTSOMMLTGZ-UHFFFAOYSA-N
XLogP3.77
TPSA114.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 35356789
N-(2,4-dimethylphenyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 51272005
4-piperidin-1-yl-3-[3-(2,3,4-trimethoxyphenyl)propanoylamino]benzamide
CID 55909549
7-methoxy-4-methyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)chromen-2-one
CID 4914201
dimethyl 5-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzene-1,3-dicarboxylate
CID 46650496
N-(1H-indol-4-yl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 47093053
methyl 3-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyloxy]acetyl]amino]-4-methylbenzoate
CID 33328017
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 71951013
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-pyridin-4-ylpropanamide
CID 51297554
N-(3-cyanophenyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 51271966
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]propanamide
CID 55693252
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 55690999

Frequently Asked Questions

What is the IUPAC name of 3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-piperidin-1-ylbenzamide?
The IUPAC name of 3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-piperidin-1-ylbenzamide (CID 55528687) is 3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-piperidin-1-ylbenzamide.
What is the SMILES notation for 3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-piperidin-1-ylbenzamide?
The canonical SMILES for 3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-piperidin-1-ylbenzamide is COc1ccc2c(C)c(CCC(=O)Nc3cc(C(N)=O)ccc3N3CCCCC3)c(=O)oc2c1.
What is the InChIKey of 3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-piperidin-1-ylbenzamide?
The InChIKey is XTDLFTSOMMLTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-16-19-8-7-18(33-2)15-23(19)34-26(32)20(16)9-11-24(30)28-21-14-17(25(27)31)6-10-22(21)29-12-4-3-5-13-29/h6-8,10,14-15H,3-5,9,11-13H2,1-2H3,(H2,27,31)(H,28,30).
What are the key properties of 3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-piperidin-1-ylbenzamide?
3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-piperidin-1-ylbenzamide has a molecular weight of 463.53 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 55528687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).