[5-(4-benzylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-3-yl]-cyclohexylmethanone

C23H30N3O2+ — CID 6987007

IUPAC[5-(4-benzylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-3-yl]-cyclohexylmethanone
SMILESO=C(c1c[nH]c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1)C1CCCCC1
InChIInChI=1S/C23H29N3O2/c27-22(19-9-5-2-6-10-19)20-15-21(24-16-20)23(28)26-13-11-25(12-14-26)17-18-7-3-1-4-8-18/h1,3-4,7-8,15-16,19,24H,2,5-6,9-14,17H2/p+1
InChIKeyRGVGBGYBRWUYHC-UHFFFAOYSA-O
MW380.51 g/mol
LogP2.32
Rot. Bonds5

About [5-(4-benzylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-3-yl]-cyclohexylmethanone

[5-(4-benzylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-3-yl]-cyclohexylmethanone (PubChem CID 6987007) has the molecular formula C23H30N3O2+ and a molecular weight of 380.51 g/mol. Its IUPAC name is [5-(4-benzylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-3-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[5-(4-benzylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-3-yl]-cyclohexylmethanone
PubChem CID6987007
Molecular FormulaC23H30N3O2+
Molecular Weight380.51 g/mol
Exact Mass380.23
IUPAC Name[5-(4-benzylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-3-yl]-cyclohexylmethanone
SMILESO=C(c1c[nH]c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1)C1CCCCC1
InChIInChI=1S/C23H29N3O2/c27-22(19-9-5-2-6-10-19)20-15-21(24-16-20)23(28)26-13-11-25(12-14-26)17-18-7-3-1-4-8-18/h1,3-4,7-8,15-16,19,24H,2,5-6,9-14,17H2/p+1
InChIKeyRGVGBGYBRWUYHC-UHFFFAOYSA-O
XLogP2.32
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone
CID 7441438
2-(4-benzoylpiperidin-1-yl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 33214961
4-(cyclopentanecarbonyl)-1H-pyrrole-2-carboxylic acid
CID 43162012
2-(4-phenylpiperazin-1-ium-1-yl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 9250313
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
2-piperidin-1-ium-1-yl-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 9249698
3-phenyl-N-[1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-carbonyl]piperidin-4-yl]propanamide
CID 47056405
[(3R)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 1423531
benzhydryl-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]azanium
CID 9445986
1-[4-(4-acetyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 51126331
1-[5-(azocane-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 51073647
3-[(4-benzoylpiperazin-1-ium-1-yl)methyl]benzonitrile
CID 9223407

Frequently Asked Questions

What is the IUPAC name of [5-(4-benzylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-3-yl]-cyclohexylmethanone?
The IUPAC name of [5-(4-benzylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-3-yl]-cyclohexylmethanone (CID 6987007) is [5-(4-benzylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-3-yl]-cyclohexylmethanone.
What is the SMILES notation for [5-(4-benzylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-3-yl]-cyclohexylmethanone?
The canonical SMILES for [5-(4-benzylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-3-yl]-cyclohexylmethanone is O=C(c1c[nH]c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1)C1CCCCC1.
What is the InChIKey of [5-(4-benzylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-3-yl]-cyclohexylmethanone?
The InChIKey is RGVGBGYBRWUYHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O2/c27-22(19-9-5-2-6-10-19)20-15-21(24-16-20)23(28)26-13-11-25(12-14-26)17-18-7-3-1-4-8-18/h1,3-4,7-8,15-16,19,24H,2,5-6,9-14,17H2/p+1.
What are the key properties of [5-(4-benzylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-3-yl]-cyclohexylmethanone?
[5-(4-benzylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-3-yl]-cyclohexylmethanone has a molecular weight of 380.51 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-benzylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-3-yl]-cyclohexylmethanone is sourced from PubChem (CID 6987007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).