1-(4-cyclohexylpiperazin-1-yl)-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone

C25H40N4O2 — CID 46330451

IUPAC1-(4-cyclohexylpiperazin-1-yl)-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone
SMILESCc1[nH]c(C(=O)N2CCC(CC(=O)N3CCN(C4CCCCC4)CC3)CC2)c(C)c1C
InChIInChI=1S/C25H40N4O2/c1-18-19(2)24(26-20(18)3)25(31)29-11-9-21(10-12-29)17-23(30)28-15-13-27(14-16-28)22-7-5-4-6-8-22/h21-22,26H,4-17H2,1-3H3
InChIKeyKRQFVOSJKKGBIB-UHFFFAOYSA-N
MW428.62 g/mol
LogP3.66
Rot. Bonds4

About 1-(4-cyclohexylpiperazin-1-yl)-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone

1-(4-cyclohexylpiperazin-1-yl)-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone (PubChem CID 46330451) has the molecular formula C25H40N4O2 and a molecular weight of 428.62 g/mol. Its IUPAC name is 1-(4-cyclohexylpiperazin-1-yl)-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-(4-cyclohexylpiperazin-1-yl)-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone
PubChem CID46330451
Molecular FormulaC25H40N4O2
Molecular Weight428.62 g/mol
Exact Mass428.32
IUPAC Name1-(4-cyclohexylpiperazin-1-yl)-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone
SMILESCc1[nH]c(C(=O)N2CCC(CC(=O)N3CCN(C4CCCCC4)CC3)CC2)c(C)c1C
InChIInChI=1S/C25H40N4O2/c1-18-19(2)24(26-20(18)3)25(31)29-11-9-21(10-12-29)17-23(30)28-15-13-27(14-16-28)22-7-5-4-6-8-22/h21-22,26H,4-17H2,1-3H3
InChIKeyKRQFVOSJKKGBIB-UHFFFAOYSA-N
XLogP3.66
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-cyclohexylpiperazin-1-yl)-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone with MolForge

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Related Compounds

ethyl 2,4-dimethyl-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787414
propan-2-yl 5-(4-cyclopentylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 134020604
ethyl 4-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 50803891
ethyl 4-[2-(1-cyclopropylpiperidin-4-yl)acetyl]piperazine-1-carboxylate
CID 110754783
1-(4-cyclohexylpiperazin-1-yl)propan-1-one
CID 113073042
ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
CID 20934071
N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide
CID 92871462
ethyl 4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20934082
1-(azepan-1-yl)-2-[1-(4-methylbenzoyl)piperidin-4-yl]ethanone
CID 46295023
1-[4-(aminomethyl)piperidin-1-yl]-2-cycloheptylethanone;hydrochloride
CID 119423614
[4-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-piperidin-1-ylmethanone
CID 20945200
1-(4-cyclohexylpiperazin-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 74238007

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylpiperazin-1-yl)-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone?
The IUPAC name of 1-(4-cyclohexylpiperazin-1-yl)-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone (CID 46330451) is 1-(4-cyclohexylpiperazin-1-yl)-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone.
What is the SMILES notation for 1-(4-cyclohexylpiperazin-1-yl)-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone?
The canonical SMILES for 1-(4-cyclohexylpiperazin-1-yl)-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone is Cc1[nH]c(C(=O)N2CCC(CC(=O)N3CCN(C4CCCCC4)CC3)CC2)c(C)c1C.
What is the InChIKey of 1-(4-cyclohexylpiperazin-1-yl)-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone?
The InChIKey is KRQFVOSJKKGBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O2/c1-18-19(2)24(26-20(18)3)25(31)29-11-9-21(10-12-29)17-23(30)28-15-13-27(14-16-28)22-7-5-4-6-8-22/h21-22,26H,4-17H2,1-3H3.
What are the key properties of 1-(4-cyclohexylpiperazin-1-yl)-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone?
1-(4-cyclohexylpiperazin-1-yl)-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone has a molecular weight of 428.62 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylpiperazin-1-yl)-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 46330451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).