2-cyano-N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]acetamide

C27H28N4O4 — CID 54704023

IUPAC2-cyano-N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]acetamide
SMILESN#CCC(=O)NN=C(CCN1CCCC1)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C27H28N4O4/c28-14-12-24(32)30-29-20(13-17-31-15-6-7-16-31)18-22(19-8-2-1-3-9-19)25-26(33)21-10-4-5-11-23(21)35-27(25)34/h1-5,8-11,22,33H,6-7,12-13,15-18H2,(H,30,32)
InChIKeyUSIXATNMRSJMNY-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.89
Rot. Bonds9

About 2-cyano-N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]acetamide

2-cyano-N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]acetamide (PubChem CID 54704023) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-cyano-N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]acetamide.

Molecular Properties

Compound Name2-cyano-N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]acetamide
PubChem CID54704023
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name2-cyano-N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]acetamide
SMILESN#CCC(=O)NN=C(CCN1CCCC1)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C27H28N4O4/c28-14-12-24(32)30-29-20(13-17-31-15-6-7-16-31)18-22(19-8-2-1-3-9-19)25-26(33)21-10-4-5-11-23(21)35-27(25)34/h1-5,8-11,22,33H,6-7,12-13,15-18H2,(H,30,32)
InChIKeyUSIXATNMRSJMNY-UHFFFAOYSA-N
XLogP3.89
TPSA118.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[(1R)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-2-phenylacetamide
CID 98558570
N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-2-phenylacetamide
CID 54704027
4-hydroxy-3-[(1S,3E)-3-hydroxyimino-1-phenyl-5-pyrrolidin-1-ylpentyl]chromen-2-one
CID 92531112
4-hydroxy-3-[(3E)-1-phenyl-3-(phenylhydrazinylidene)-5-pyrrolidin-1-ylpentyl]chromen-2-one;hydrochloride
CID 54712292
3-[(1S,3Z)-3-hydrazinylidene-1-phenyl-5-pyrrolidin-1-ylpentyl]-4-hydroxychromen-2-one
CID 98558420
3-[(1R,3Z)-3-hydrazinylidene-1-phenyl-5-pyrrolidin-1-ylpentyl]-4-hydroxychromen-2-one
CID 98558418
3-[(3E)-3-hydrazinylidene-1-phenyl-5-pyrrolidin-1-ylpentyl]-4-hydroxychromen-2-one;hydrochloride
CID 54720718
4-hydroxy-3-[(1R)-3-oxo-1-phenyl-5-pyrrolidin-1-ylpentyl]chromen-2-one
CID 92857705
4-hydroxy-3-(3-oxo-1-phenyl-5-pyrrolidin-1-ylpentyl)chromen-2-one;hydrochloride
CID 54695470
N-[(Z)-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide
CID 98558444
[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]thiourea
CID 54682142
[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-phenyl-3-(piperidin-1-ylmethyl)butan-2-ylidene]amino]urea
CID 54707723

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]acetamide?
The IUPAC name of 2-cyano-N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]acetamide (CID 54704023) is 2-cyano-N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]acetamide.
What is the SMILES notation for 2-cyano-N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]acetamide?
The canonical SMILES for 2-cyano-N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]acetamide is N#CCC(=O)NN=C(CCN1CCCC1)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 2-cyano-N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]acetamide?
The InChIKey is USIXATNMRSJMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c28-14-12-24(32)30-29-20(13-17-31-15-6-7-16-31)18-22(19-8-2-1-3-9-19)25-26(33)21-10-4-5-11-23(21)35-27(25)34/h1-5,8-11,22,33H,6-7,12-13,15-18H2,(H,30,32).
What are the key properties of 2-cyano-N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]acetamide?
2-cyano-N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]acetamide has a molecular weight of 472.55 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]acetamide is sourced from PubChem (CID 54704023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).