3-cyclobutyl-9-(4-propan-2-ylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole

C22H33N5 — CID 66680494

IUPAC3-cyclobutyl-9-(4-propan-2-ylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
SMILESCC(C)N1CCN(c2ccc3nc4n(c3c2)CCN(C2CCC2)CC4)CC1
InChIInChI=1S/C22H33N5/c1-17(2)24-10-12-26(13-11-24)19-6-7-20-21(16-19)27-15-14-25(18-4-3-5-18)9-8-22(27)23-20/h6-7,16-18H,3-5,8-15H2,1-2H3
InChIKeyNVUKEQQRSLMCGA-UHFFFAOYSA-N
MW367.54 g/mol
LogP2.98
Rot. Bonds3

About 3-cyclobutyl-9-(4-propan-2-ylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole

3-cyclobutyl-9-(4-propan-2-ylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole (PubChem CID 66680494) has the molecular formula C22H33N5 and a molecular weight of 367.54 g/mol. Its IUPAC name is 3-cyclobutyl-9-(4-propan-2-ylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole.

Molecular Properties

Compound Name3-cyclobutyl-9-(4-propan-2-ylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
PubChem CID66680494
Molecular FormulaC22H33N5
Molecular Weight367.54 g/mol
Exact Mass367.27
IUPAC Name3-cyclobutyl-9-(4-propan-2-ylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
SMILESCC(C)N1CCN(c2ccc3nc4n(c3c2)CCN(C2CCC2)CC4)CC1
InChIInChI=1S/C22H33N5/c1-17(2)24-10-12-26(13-11-24)19-6-7-20-21(16-19)27-15-14-25(18-4-3-5-18)9-8-22(27)23-20/h6-7,16-18H,3-5,8-15H2,1-2H3
InChIKeyNVUKEQQRSLMCGA-UHFFFAOYSA-N
XLogP2.98
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyclobutyl-8-(4-cyclobutylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063723
3-cyclobutyl-9-pyrazol-1-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 66680032
3-cyclobutyl-9-[6-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 66680882
3-cyclobutyl-8-(4-methylimidazol-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 46871613
3-cyclobutyl-8-(3,7-dimethyl-5,6-dihydro-1,2,4-triazepin-4-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 90704188
1-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-N,N-dimethylmethanamine
CID 58063893
3-cyclobutyl-8-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 56644753
3-cyclobutyl-8-phenyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063789
3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-8-carbonitrile
CID 58063984
3-cyclobutyl-8-(2-methylpyrimidin-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063862
3-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-1H-benzimidazol-2-one
CID 46870398
3-cyclobutyl-8-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063740

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-9-(4-propan-2-ylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The IUPAC name of 3-cyclobutyl-9-(4-propan-2-ylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole (CID 66680494) is 3-cyclobutyl-9-(4-propan-2-ylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole.
What is the SMILES notation for 3-cyclobutyl-9-(4-propan-2-ylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The canonical SMILES for 3-cyclobutyl-9-(4-propan-2-ylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole is CC(C)N1CCN(c2ccc3nc4n(c3c2)CCN(C2CCC2)CC4)CC1.
What is the InChIKey of 3-cyclobutyl-9-(4-propan-2-ylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The InChIKey is NVUKEQQRSLMCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5/c1-17(2)24-10-12-26(13-11-24)19-6-7-20-21(16-19)27-15-14-25(18-4-3-5-18)9-8-22(27)23-20/h6-7,16-18H,3-5,8-15H2,1-2H3.
What are the key properties of 3-cyclobutyl-9-(4-propan-2-ylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
3-cyclobutyl-9-(4-propan-2-ylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole has a molecular weight of 367.54 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-9-(4-propan-2-ylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole is sourced from PubChem (CID 66680494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).