1-[(2S)-2-benzyl-4-(1-cyclopentyl-3-ethylindazol-6-yl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone

C30H36N6O — CID 58189192

IUPAC1-[(2S)-2-benzyl-4-(1-cyclopentyl-3-ethylindazol-6-yl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone
SMILESCCc1nn(C2CCCC2)c2cc(N3CCN(C(=O)Cc4cnc[nH]4)[C@@H](Cc4ccccc4)C3)ccc12
InChIInChI=1S/C30H36N6O/c1-2-28-27-13-12-25(18-29(27)36(33-28)24-10-6-7-11-24)34-14-15-35(30(37)17-23-19-31-21-32-23)26(20-34)16-22-8-4-3-5-9-22/h3-5,8-9,12-13,18-19,21,24,26H,2,6-7,10-11,14-17,20H2,1H3,(H,31,32)/t26-/m0/s1
InChIKeyOBYLQVWELHCRLG-SANMLTNESA-N
MW496.66 g/mol
LogP4.94
Rot. Bonds7

About 1-[(2S)-2-benzyl-4-(1-cyclopentyl-3-ethylindazol-6-yl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone

1-[(2S)-2-benzyl-4-(1-cyclopentyl-3-ethylindazol-6-yl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone (PubChem CID 58189192) has the molecular formula C30H36N6O and a molecular weight of 496.66 g/mol. Its IUPAC name is 1-[(2S)-2-benzyl-4-(1-cyclopentyl-3-ethylindazol-6-yl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-benzyl-4-(1-cyclopentyl-3-ethylindazol-6-yl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone
PubChem CID58189192
Molecular FormulaC30H36N6O
Molecular Weight496.66 g/mol
Exact Mass496.30
IUPAC Name1-[(2S)-2-benzyl-4-(1-cyclopentyl-3-ethylindazol-6-yl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone
SMILESCCc1nn(C2CCCC2)c2cc(N3CCN(C(=O)Cc4cnc[nH]4)[C@@H](Cc4ccccc4)C3)ccc12
InChIInChI=1S/C30H36N6O/c1-2-28-27-13-12-25(18-29(27)36(33-28)24-10-6-7-11-24)34-14-15-35(30(37)17-23-19-31-21-32-23)26(20-34)16-22-8-4-3-5-9-22/h3-5,8-9,12-13,18-19,21,24,26H,2,6-7,10-11,14-17,20H2,1H3,(H,31,32)/t26-/m0/s1
InChIKeyOBYLQVWELHCRLG-SANMLTNESA-N
XLogP4.94
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-benzyl-4-(1-cyclopentyl-3-ethylindazol-6-yl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone?
The IUPAC name of 1-[(2S)-2-benzyl-4-(1-cyclopentyl-3-ethylindazol-6-yl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone (CID 58189192) is 1-[(2S)-2-benzyl-4-(1-cyclopentyl-3-ethylindazol-6-yl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-benzyl-4-(1-cyclopentyl-3-ethylindazol-6-yl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-benzyl-4-(1-cyclopentyl-3-ethylindazol-6-yl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone is CCc1nn(C2CCCC2)c2cc(N3CCN(C(=O)Cc4cnc[nH]4)[C@@H](Cc4ccccc4)C3)ccc12.
What is the InChIKey of 1-[(2S)-2-benzyl-4-(1-cyclopentyl-3-ethylindazol-6-yl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone?
The InChIKey is OBYLQVWELHCRLG-SANMLTNESA-N. The full InChI is InChI=1S/C30H36N6O/c1-2-28-27-13-12-25(18-29(27)36(33-28)24-10-6-7-11-24)34-14-15-35(30(37)17-23-19-31-21-32-23)26(20-34)16-22-8-4-3-5-9-22/h3-5,8-9,12-13,18-19,21,24,26H,2,6-7,10-11,14-17,20H2,1H3,(H,31,32)/t26-/m0/s1.
What are the key properties of 1-[(2S)-2-benzyl-4-(1-cyclopentyl-3-ethylindazol-6-yl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone?
1-[(2S)-2-benzyl-4-(1-cyclopentyl-3-ethylindazol-6-yl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone has a molecular weight of 496.66 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-benzyl-4-(1-cyclopentyl-3-ethylindazol-6-yl)piperazin-1-yl]-2-(1H-imidazol-5-yl)ethanone is sourced from PubChem (CID 58189192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).