[4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]-[5-(3-methoxyphenyl)pyrazolidin-3-yl]methanone

C30H34N6O2 — CID 74912409

IUPAC[4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]-[5-(3-methoxyphenyl)pyrazolidin-3-yl]methanone
SMILESCOc1cccc(C2CC(C(=O)N3CCN(Cc4nc5ccccc5n4Cc4ccccc4)CC3)NN2)c1
InChIInChI=1S/C30H34N6O2/c1-38-24-11-7-10-23(18-24)26-19-27(33-32-26)30(37)35-16-14-34(15-17-35)21-29-31-25-12-5-6-13-28(25)36(29)20-22-8-3-2-4-9-22/h2-13,18,26-27,32-33H,14-17,19-21H2,1H3
InChIKeyBLRRSKCIMGTNGE-UHFFFAOYSA-N
MW510.64 g/mol
LogP3.35
Rot. Bonds7

About [4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]-[5-(3-methoxyphenyl)pyrazolidin-3-yl]methanone

[4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]-[5-(3-methoxyphenyl)pyrazolidin-3-yl]methanone (PubChem CID 74912409) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is [4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]-[5-(3-methoxyphenyl)pyrazolidin-3-yl]methanone.

Molecular Properties

Compound Name[4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]-[5-(3-methoxyphenyl)pyrazolidin-3-yl]methanone
PubChem CID74912409
Molecular FormulaC30H34N6O2
Molecular Weight510.64 g/mol
Exact Mass510.27
IUPAC Name[4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]-[5-(3-methoxyphenyl)pyrazolidin-3-yl]methanone
SMILESCOc1cccc(C2CC(C(=O)N3CCN(Cc4nc5ccccc5n4Cc4ccccc4)CC3)NN2)c1
InChIInChI=1S/C30H34N6O2/c1-38-24-11-7-10-23(18-24)26-19-27(33-32-26)30(37)35-16-14-34(15-17-35)21-29-31-25-12-5-6-13-28(25)36(29)20-22-8-3-2-4-9-22/h2-13,18,26-27,32-33H,14-17,19-21H2,1H3
InChIKeyBLRRSKCIMGTNGE-UHFFFAOYSA-N
XLogP3.35
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4-benzylpiperazin-1-yl)-[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]methanone
CID 124797684
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
[4-(3-chlorophenyl)piperazin-1-yl]-[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]methanone
CID 124793734
[5-(3-methoxyphenyl)pyrazolidin-3-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
CID 75234418
[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 124797078
[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]methanone
CID 124798833
(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-[(1-benzyl-6-chlorobenzimidazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 134084276
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one
CID 131943539
(3R,4R)-1-[(1-ethylbenzimidazol-2-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol
CID 133114880
[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 124795518

Frequently Asked Questions

What is the IUPAC name of [4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]-[5-(3-methoxyphenyl)pyrazolidin-3-yl]methanone?
The IUPAC name of [4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]-[5-(3-methoxyphenyl)pyrazolidin-3-yl]methanone (CID 74912409) is [4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]-[5-(3-methoxyphenyl)pyrazolidin-3-yl]methanone.
What is the SMILES notation for [4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]-[5-(3-methoxyphenyl)pyrazolidin-3-yl]methanone?
The canonical SMILES for [4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]-[5-(3-methoxyphenyl)pyrazolidin-3-yl]methanone is COc1cccc(C2CC(C(=O)N3CCN(Cc4nc5ccccc5n4Cc4ccccc4)CC3)NN2)c1.
What is the InChIKey of [4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]-[5-(3-methoxyphenyl)pyrazolidin-3-yl]methanone?
The InChIKey is BLRRSKCIMGTNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-38-24-11-7-10-23(18-24)26-19-27(33-32-26)30(37)35-16-14-34(15-17-35)21-29-31-25-12-5-6-13-28(25)36(29)20-22-8-3-2-4-9-22/h2-13,18,26-27,32-33H,14-17,19-21H2,1H3.
What are the key properties of [4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]-[5-(3-methoxyphenyl)pyrazolidin-3-yl]methanone?
[4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]-[5-(3-methoxyphenyl)pyrazolidin-3-yl]methanone has a molecular weight of 510.64 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-benzylbenzimidazol-2-yl)methyl]piperazin-1-yl]-[5-(3-methoxyphenyl)pyrazolidin-3-yl]methanone is sourced from PubChem (CID 74912409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).