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

C28H33N3O5 — CID 172651926

IUPACN-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide
SMILESCOc1cc(OC)c2c(=O)cc(C(=O)Nc3ccc(N4CCN(C5CCCCC5)CC4)cc3)oc2c1
InChIInChI=1S/C28H33N3O5/c1-34-22-16-24(35-2)27-23(32)18-26(36-25(27)17-22)28(33)29-19-8-10-21(11-9-19)31-14-12-30(13-15-31)20-6-4-3-5-7-20/h8-11,16-18,20H,3-7,12-15H2,1-2H3,(H,29,33)
InChIKeyYQPWWBVQMIIUFB-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.52
Rot. Bonds6

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

N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide (PubChem CID 172651926) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide
PubChem CID172651926
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC NameN-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide
SMILESCOc1cc(OC)c2c(=O)cc(C(=O)Nc3ccc(N4CCN(C5CCCCC5)CC4)cc3)oc2c1
InChIInChI=1S/C28H33N3O5/c1-34-22-16-24(35-2)27-23(32)18-26(36-25(27)17-22)28(33)29-19-8-10-21(11-9-19)31-14-12-30(13-15-31)20-6-4-3-5-7-20/h8-11,16-18,20H,3-7,12-15H2,1-2H3,(H,29,33)
InChIKeyYQPWWBVQMIIUFB-UHFFFAOYSA-N
XLogP4.52
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.52
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-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide
CID 172651943
5,7-dimethoxy-4-oxo-N-[4-[4-(propanoylamino)piperidin-1-yl]phenyl]chromene-2-carboxamide
CID 172651916
7-methoxy-N-(4-morpholin-4-ylphenyl)-4-oxochromene-2-carboxamide
CID 51998270
N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-methylpropanamide
CID 112502772
N-[4-(4-cyclopentylpiperazin-1-yl)phenyl]pyridine-4-carboxamide
CID 112502757
N-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]-3,5-dimethoxybenzamide
CID 1055982
5-(4-cyclohexylpiperazin-1-yl)-2-[(4-methoxybenzoyl)amino]benzoic acid
CID 50782152
6-methoxy-8-(4-methyl-1,4-diazepan-1-yl)-N-(4-morpholin-4-ylphenyl)-4-oxochromene-2-carboxamide
CID 23533312
N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]oxolane-2-carboxamide
CID 112502775
ethyl 2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-2-oxoacetate
CID 112502760
4-(4-cyclohexylpiperazin-1-yl)-2-methoxyaniline
CID 58608385
4-(4-cyclohexylpiperazin-1-yl)benzohydrazide
CID 20655195

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide?
The IUPAC name of N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide (CID 172651926) is N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide is COc1cc(OC)c2c(=O)cc(C(=O)Nc3ccc(N4CCN(C5CCCCC5)CC4)cc3)oc2c1.
What is the InChIKey of N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide?
The InChIKey is YQPWWBVQMIIUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-34-22-16-24(35-2)27-23(32)18-26(36-25(27)17-22)28(33)29-19-8-10-21(11-9-19)31-14-12-30(13-15-31)20-6-4-3-5-7-20/h8-11,16-18,20H,3-7,12-15H2,1-2H3,(H,29,33).
What are the key properties of N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide?
N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5,7-dimethoxy-4-oxochromene-2-carboxamide is sourced from PubChem (CID 172651926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).