1-[3-amino-4-(1-cyclohexylbenzimidazol-5-yl)-1-(oxan-4-yl)pyrrol-2-yl]ethanone

C24H30N4O2 — CID 123156925

IUPAC1-[3-amino-4-(1-cyclohexylbenzimidazol-5-yl)-1-(oxan-4-yl)pyrrol-2-yl]ethanone
SMILESCC(=O)c1c(N)c(-c2ccc3c(c2)ncn3C2CCCCC2)cn1C1CCOCC1
InChIInChI=1S/C24H30N4O2/c1-16(29)24-23(25)20(14-27(24)19-9-11-30-12-10-19)17-7-8-22-21(13-17)26-15-28(22)18-5-3-2-4-6-18/h7-8,13-15,18-19H,2-6,9-12,25H2,1H3
InChIKeyKSQMHIXTARUOTC-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.15
Rot. Bonds4

About 1-[3-amino-4-(1-cyclohexylbenzimidazol-5-yl)-1-(oxan-4-yl)pyrrol-2-yl]ethanone

1-[3-amino-4-(1-cyclohexylbenzimidazol-5-yl)-1-(oxan-4-yl)pyrrol-2-yl]ethanone (PubChem CID 123156925) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[3-amino-4-(1-cyclohexylbenzimidazol-5-yl)-1-(oxan-4-yl)pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-4-(1-cyclohexylbenzimidazol-5-yl)-1-(oxan-4-yl)pyrrol-2-yl]ethanone
PubChem CID123156925
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name1-[3-amino-4-(1-cyclohexylbenzimidazol-5-yl)-1-(oxan-4-yl)pyrrol-2-yl]ethanone
SMILESCC(=O)c1c(N)c(-c2ccc3c(c2)ncn3C2CCCCC2)cn1C1CCOCC1
InChIInChI=1S/C24H30N4O2/c1-16(29)24-23(25)20(14-27(24)19-9-11-30-12-10-19)17-7-8-22-21(13-17)26-15-28(22)18-5-3-2-4-6-18/h7-8,13-15,18-19H,2-6,9-12,25H2,1H3
InChIKeyKSQMHIXTARUOTC-UHFFFAOYSA-N
XLogP5.15
TPSA75.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-(1-cyclohexylbenzimidazol-5-yl)-1-(oxan-4-yl)pyrrol-2-yl]ethanone?
The IUPAC name of 1-[3-amino-4-(1-cyclohexylbenzimidazol-5-yl)-1-(oxan-4-yl)pyrrol-2-yl]ethanone (CID 123156925) is 1-[3-amino-4-(1-cyclohexylbenzimidazol-5-yl)-1-(oxan-4-yl)pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[3-amino-4-(1-cyclohexylbenzimidazol-5-yl)-1-(oxan-4-yl)pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[3-amino-4-(1-cyclohexylbenzimidazol-5-yl)-1-(oxan-4-yl)pyrrol-2-yl]ethanone is CC(=O)c1c(N)c(-c2ccc3c(c2)ncn3C2CCCCC2)cn1C1CCOCC1.
What is the InChIKey of 1-[3-amino-4-(1-cyclohexylbenzimidazol-5-yl)-1-(oxan-4-yl)pyrrol-2-yl]ethanone?
The InChIKey is KSQMHIXTARUOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-16(29)24-23(25)20(14-27(24)19-9-11-30-12-10-19)17-7-8-22-21(13-17)26-15-28(22)18-5-3-2-4-6-18/h7-8,13-15,18-19H,2-6,9-12,25H2,1H3.
What are the key properties of 1-[3-amino-4-(1-cyclohexylbenzimidazol-5-yl)-1-(oxan-4-yl)pyrrol-2-yl]ethanone?
1-[3-amino-4-(1-cyclohexylbenzimidazol-5-yl)-1-(oxan-4-yl)pyrrol-2-yl]ethanone has a molecular weight of 406.53 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-(1-cyclohexylbenzimidazol-5-yl)-1-(oxan-4-yl)pyrrol-2-yl]ethanone is sourced from PubChem (CID 123156925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).