2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]methanone

C27H34N6O — CID 74912402

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]methanone
SMILESO=C(C1NNC2CCCCC21)N1CCN(Cc2nc3ccccc3n2Cc2ccccc2)CC1
InChIInChI=1S/C27H34N6O/c34-27(26-21-10-4-5-11-22(21)29-30-26)32-16-14-31(15-17-32)19-25-28-23-12-6-7-13-24(23)33(25)18-20-8-2-1-3-9-20/h1-3,6-9,12-13,21-22,26,29-30H,4-5,10-11,14-19H2
InChIKeyKXCYIXBHFUHKGG-UHFFFAOYSA-N
MW458.61 g/mol
LogP2.76
Rot. Bonds5

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]methanone

2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]methanone (PubChem CID 74912402) has the molecular formula C27H34N6O and a molecular weight of 458.61 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]methanone
PubChem CID74912402
Molecular FormulaC27H34N6O
Molecular Weight458.61 g/mol
Exact Mass458.28
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]methanone
SMILESO=C(C1NNC2CCCCC21)N1CCN(Cc2nc3ccccc3n2Cc2ccccc2)CC1
InChIInChI=1S/C27H34N6O/c34-27(26-21-10-4-5-11-22(21)29-30-26)32-16-14-31(15-17-32)19-25-28-23-12-6-7-13-24(23)33(25)18-20-8-2-1-3-9-20/h1-3,6-9,12-13,21-22,26,29-30H,4-5,10-11,14-19H2
InChIKeyKXCYIXBHFUHKGG-UHFFFAOYSA-N
XLogP2.76
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(4-benzylpiperazin-1-yl)-[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]methanone
CID 124797684
1-benzyl-2-(piperidin-1-ylmethyl)benzimidazole
CID 2986295
[4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]-[5-(3-methoxyphenyl)pyrazolidin-3-yl]methanone
CID 74912409
4-[(1-benzylbenzimidazol-2-yl)methyl]piperazine-1-carbaldehyde
CID 90040131
[4-(1-benzylbenzimidazol-2-yl)piperazin-1-yl]-cyclohexylmethanone
CID 46375652
ethyl 1-[(1-benzylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate
CID 134084341
N-[(1-ethylbenzimidazol-2-yl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 52991285
(4-butylpiperazin-1-yl)-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
CID 124824788
[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
CID 124795177
1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;octanedioic acid
CID 155011240
1-[4-[(1-benzyl-6-chlorobenzimidazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 134084276
1-benzyl-2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]benzimidazole
CID 58780374

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]methanone (CID 74912402) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]methanone is O=C(C1NNC2CCCCC21)N1CCN(Cc2nc3ccccc3n2Cc2ccccc2)CC1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is KXCYIXBHFUHKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O/c34-27(26-21-10-4-5-11-22(21)29-30-26)32-16-14-31(15-17-32)19-25-28-23-12-6-7-13-24(23)33(25)18-20-8-2-1-3-9-20/h1-3,6-9,12-13,21-22,26,29-30H,4-5,10-11,14-19H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]methanone?
2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 458.61 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 74912402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).