[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

C33H40N6O — CID 58728797

IUPAC[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)n[nH]1
InChIInChI=1S/C33H40N6O/c1-23-20-30(36-35-23)32(40)37-17-14-33(15-18-37,25-8-4-3-5-9-25)16-19-38-26-12-13-27(38)22-28(21-26)39-24(2)34-29-10-6-7-11-31(29)39/h3-11,20,26-28H,12-19,21-22H2,1-2H3,(H,35,36)/t26-,27+,28?
InChIKeySDMABBQRBCUEIX-FITHBNAOSA-N
MW536.72 g/mol
LogP5.81
Rot. Bonds6

About [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (PubChem CID 58728797) has the molecular formula C33H40N6O and a molecular weight of 536.72 g/mol. Its IUPAC name is [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
PubChem CID58728797
Molecular FormulaC33H40N6O
Molecular Weight536.72 g/mol
Exact Mass536.33
IUPAC Name[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)n[nH]1
InChIInChI=1S/C33H40N6O/c1-23-20-30(36-35-23)32(40)37-17-14-33(15-18-37,25-8-4-3-5-9-25)16-19-38-26-12-13-27(38)22-28(21-26)39-24(2)34-29-10-6-7-11-31(29)39/h3-11,20,26-28H,12-19,21-22H2,1-2H3,(H,35,36)/t26-,27+,28?
InChIKeySDMABBQRBCUEIX-FITHBNAOSA-N
XLogP5.81
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (CID 58728797) is [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is Cc1cc(C(=O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)n[nH]1.
What is the InChIKey of [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The InChIKey is SDMABBQRBCUEIX-FITHBNAOSA-N. The full InChI is InChI=1S/C33H40N6O/c1-23-20-30(36-35-23)32(40)37-17-14-33(15-18-37,25-8-4-3-5-9-25)16-19-38-26-12-13-27(38)22-28(21-26)39-24(2)34-29-10-6-7-11-31(29)39/h3-11,20,26-28H,12-19,21-22H2,1-2H3,(H,35,36)/t26-,27+,28?.
What are the key properties of [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone has a molecular weight of 536.72 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 58728797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).