4-[(4-benzhydrylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one

C29H30N2O2 — CID 2450878

IUPAC4-[(4-benzhydrylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cc(=O)oc2c1C
InChIInChI=1S/C29H30N2O2/c1-21-13-14-26-25(19-27(32)33-29(26)22(21)2)20-30-15-17-31(18-16-30)28(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,19,28H,15-18,20H2,1-2H3
InChIKeySEIGUHUSQBICMN-UHFFFAOYSA-N
MW438.57 g/mol
LogP5.32
Rot. Bonds5

About 4-[(4-benzhydrylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one

4-[(4-benzhydrylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one (PubChem CID 2450878) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 4-[(4-benzhydrylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[(4-benzhydrylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one
PubChem CID2450878
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Name4-[(4-benzhydrylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cc(=O)oc2c1C
InChIInChI=1S/C29H30N2O2/c1-21-13-14-26-25(19-27(32)33-29(26)22(21)2)20-30-15-17-31(18-16-30)28(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,19,28H,15-18,20H2,1-2H3
InChIKeySEIGUHUSQBICMN-UHFFFAOYSA-N
XLogP5.32
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-benzhydrylpiperazin-1-yl)methyl]benzo[h]chromen-2-one
CID 3331670
7,8-dimethyl-4-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one
CID 2044963
4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 2099268
4-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethylchromen-2-one
CID 3448856
7,8-dimethyl-4-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]chromen-2-one
CID 25471764
4-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 9261901
7,8-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 2690511
4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one
CID 31270944
4-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 55601008
7,8-dimethyl-4-[[[(1S)-1-phenylbutyl]amino]methyl]chromen-2-one
CID 9436998
[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
CID 9256720
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium
CID 9436997

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzhydrylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[(4-benzhydrylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one (CID 2450878) is 4-[(4-benzhydrylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[(4-benzhydrylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[(4-benzhydrylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one is Cc1ccc2c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cc(=O)oc2c1C.
What is the InChIKey of 4-[(4-benzhydrylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one?
The InChIKey is SEIGUHUSQBICMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2/c1-21-13-14-26-25(19-27(32)33-29(26)22(21)2)20-30-15-17-31(18-16-30)28(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,19,28H,15-18,20H2,1-2H3.
What are the key properties of 4-[(4-benzhydrylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one?
4-[(4-benzhydrylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one has a molecular weight of 438.57 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzhydrylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 2450878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).