(4-benzhydrylpiperazin-1-yl)-[(1S,2R)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexyl]methanone

C30H36N4O3 — CID 92510271

IUPAC(4-benzhydrylpiperazin-1-yl)-[(1S,2R)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexyl]methanone
SMILESCOc1cc(OC)nc([C@@H]2CCCC[C@@H]2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1
InChIInChI=1S/C30H36N4O3/c1-36-26-21-27(37-2)32-29(31-26)24-15-9-10-16-25(24)30(35)34-19-17-33(18-20-34)28(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-8,11-14,21,24-25,28H,9-10,15-20H2,1-2H3/t24-,25+/m1/s1
InChIKeyMHEFGSINRQRZGR-RPBOFIJWSA-N
MW500.64 g/mol
LogP4.70
Rot. Bonds7

About (4-benzhydrylpiperazin-1-yl)-[(1S,2R)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexyl]methanone

(4-benzhydrylpiperazin-1-yl)-[(1S,2R)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexyl]methanone (PubChem CID 92510271) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[(1S,2R)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexyl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[(1S,2R)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexyl]methanone
PubChem CID92510271
Molecular FormulaC30H36N4O3
Molecular Weight500.64 g/mol
Exact Mass500.28
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[(1S,2R)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexyl]methanone
SMILESCOc1cc(OC)nc([C@@H]2CCCC[C@@H]2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1
InChIInChI=1S/C30H36N4O3/c1-36-26-21-27(37-2)32-29(31-26)24-15-9-10-16-25(24)30(35)34-19-17-33(18-20-34)28(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-8,11-14,21,24-25,28H,9-10,15-20H2,1-2H3/t24-,25+/m1/s1
InChIKeyMHEFGSINRQRZGR-RPBOFIJWSA-N
XLogP4.70
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-benzhydrylpiperazin-1-yl)-[(1S,2R)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexyl]methanone with MolForge

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-[2-(3-methylpiperidine-1-carbonyl)cyclopropyl]methanone
CID 24891624
1-(4-benzhydrylpiperazin-1-yl)-2-(4-methoxypiperidin-1-yl)ethanone
CID 55475688
1-[2-(4-benzhydrylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethane-1,2-dione
CID 142137914
trans-(1S,2S)-2-(4-benzhydrylpiperazine-1-carbonyl)-N,N-di(propan-2-yl)cyclopropane-1-carboxamide
CID 24891472
2-[[2-(4-benzhydrylpiperazine-1-carbonyl)cyclohexanecarbonyl]amino]-5-chlorobenzoic acid
CID 67163554
[2-(4-benzhydrylpiperazine-1-carbonyl)cyclopropyl]-[4-[(4-methylcyclohexyl)methyl]piperazin-1-yl]methanone
CID 24891377
(4-benzhydrylpiperazin-1-yl)-(3-phenylpyrrolidin-2-yl)methanone
CID 23531937
(4-benzhydrylpiperazin-1-yl)-[3-(4-methoxyphenyl)phenyl]methanone
CID 19430232
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
(4-benzhydrylpiperazin-1-yl)-[2-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]cyclopropyl]methanone
CID 155942857
ethyl 4-(4-benzhydrylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 34292601
2-(4-benzhydrylpiperazin-1-yl)-1-(4-cyclopentylpiperazin-1-yl)ethanone
CID 57442367

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[(1S,2R)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexyl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[(1S,2R)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexyl]methanone (CID 92510271) is (4-benzhydrylpiperazin-1-yl)-[(1S,2R)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexyl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[(1S,2R)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexyl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[(1S,2R)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexyl]methanone is COc1cc(OC)nc([C@@H]2CCCC[C@@H]2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[(1S,2R)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexyl]methanone?
The InChIKey is MHEFGSINRQRZGR-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-36-26-21-27(37-2)32-29(31-26)24-15-9-10-16-25(24)30(35)34-19-17-33(18-20-34)28(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-8,11-14,21,24-25,28H,9-10,15-20H2,1-2H3/t24-,25+/m1/s1.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[(1S,2R)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexyl]methanone?
(4-benzhydrylpiperazin-1-yl)-[(1S,2R)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexyl]methanone has a molecular weight of 500.64 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[(1S,2R)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexyl]methanone is sourced from PubChem (CID 92510271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).