N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide

C28H31N3O6 — CID 172651943

IUPACN-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide
SMILESCOc1cc(OC)c2c(=O)cc(C(=O)Nc3ccc(N4CCN(C(=O)C5CCCC5)CC4)cc3)oc2c1
InChIInChI=1S/C28H31N3O6/c1-35-21-15-23(36-2)26-22(32)17-25(37-24(26)16-21)27(33)29-19-7-9-20(10-8-19)30-11-13-31(14-12-30)28(34)18-5-3-4-6-18/h7-10,15-18H,3-6,11-14H2,1-2H3,(H,29,33)
InChIKeyJTUPNJSAXJAKRE-UHFFFAOYSA-N
MW505.57 g/mol
LogP3.90
Rot. Bonds6

About N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide

N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide (PubChem CID 172651943) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide
PubChem CID172651943
Molecular FormulaC28H31N3O6
Molecular Weight505.57 g/mol
Exact Mass505.22
IUPAC NameN-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide
SMILESCOc1cc(OC)c2c(=O)cc(C(=O)Nc3ccc(N4CCN(C(=O)C5CCCC5)CC4)cc3)oc2c1
InChIInChI=1S/C28H31N3O6/c1-35-21-15-23(36-2)26-22(32)17-25(37-24(26)16-21)27(33)29-19-7-9-20(10-8-19)30-11-13-31(14-12-30)28(34)18-5-3-4-6-18/h7-10,15-18H,3-6,11-14H2,1-2H3,(H,29,33)
InChIKeyJTUPNJSAXJAKRE-UHFFFAOYSA-N
XLogP3.90
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide
CID 172651926
5,7-dimethoxy-4-oxo-N-[4-[4-(propanoylamino)piperidin-1-yl]phenyl]chromene-2-carboxamide
CID 172651916
N-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]-3,5-dimethoxybenzamide
CID 1055982
7-methoxy-N-(4-morpholin-4-ylphenyl)-4-oxochromene-2-carboxamide
CID 51998270
cyclohexyl-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methanone
CID 110363777
N-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]cyclobutanecarboxamide
CID 1055992
5-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17128006
6-methoxy-8-(4-methyl-1,4-diazepan-1-yl)-N-(4-morpholin-4-ylphenyl)-4-oxochromene-2-carboxamide
CID 23533312
4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(3,4-dimethylphenyl)benzamide
CID 110418111
[4-(4-methoxyphenyl)piperazin-1-yl]-(oxan-3-yl)methanone
CID 110856431
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-2-one
CID 110682116
2-bromo-N-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]benzamide
CID 1055999

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide?
The IUPAC name of N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide (CID 172651943) is N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide is COc1cc(OC)c2c(=O)cc(C(=O)Nc3ccc(N4CCN(C(=O)C5CCCC5)CC4)cc3)oc2c1.
What is the InChIKey of N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide?
The InChIKey is JTUPNJSAXJAKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-35-21-15-23(36-2)26-22(32)17-25(37-24(26)16-21)27(33)29-19-7-9-20(10-8-19)30-11-13-31(14-12-30)28(34)18-5-3-4-6-18/h7-10,15-18H,3-6,11-14H2,1-2H3,(H,29,33).
What are the key properties of N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide?
N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide has a molecular weight of 505.57 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide is sourced from PubChem (CID 172651943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).