4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-N-propan-2-ylpiperidine-1-carboxamide

C32H43N5O — CID 44573254

IUPAC4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-N-propan-2-ylpiperidine-1-carboxamide
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)NC(C)C)CC1
InChIInChI=1S/C32H43N5O/c1-23(2)33-31(38)35-18-15-32(16-19-35,25-9-5-4-6-10-25)17-20-36-26-13-14-27(36)22-28(21-26)37-24(3)34-29-11-7-8-12-30(29)37/h4-12,23,26-28H,13-22H2,1-3H3,(H,33,38)/t26-,27+,28?
InChIKeyDPTAFEGODXQGLH-FITHBNAOSA-N
MW513.73 g/mol
LogP6.05
Rot. Bonds6

About 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-N-propan-2-ylpiperidine-1-carboxamide

4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-N-propan-2-ylpiperidine-1-carboxamide (PubChem CID 44573254) has the molecular formula C32H43N5O and a molecular weight of 513.73 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-phenyl-N-propan-2-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-N-propan-2-ylpiperidine-1-carboxamide
PubChem CID44573254
Molecular FormulaC32H43N5O
Molecular Weight513.73 g/mol
Exact Mass513.35
IUPAC Name4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-N-propan-2-ylpiperidine-1-carboxamide
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)NC(C)C)CC1
InChIInChI=1S/C32H43N5O/c1-23(2)33-31(38)35-18-15-32(16-19-35,25-9-5-4-6-10-25)17-20-36-26-13-14-27(36)22-28(21-26)37-24(3)34-29-11-7-8-12-30(29)37/h4-12,23,26-28H,13-22H2,1-3H3,(H,33,38)/t26-,27+,28?
InChIKeyDPTAFEGODXQGLH-FITHBNAOSA-N
XLogP6.05
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.73
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-N-propan-2-ylpiperidine-1-carboxamide with MolForge

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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-phenyl-N-propan-2-ylpiperidine-1-carboxamide?
The IUPAC name of 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-N-propan-2-ylpiperidine-1-carboxamide (CID 44573254) is 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-N-propan-2-ylpiperidine-1-carboxamide.
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-phenyl-N-propan-2-ylpiperidine-1-carboxamide?
The canonical SMILES for 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-N-propan-2-ylpiperidine-1-carboxamide is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)NC(C)C)CC1.
What is the InChIKey of 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-N-propan-2-ylpiperidine-1-carboxamide?
The InChIKey is DPTAFEGODXQGLH-FITHBNAOSA-N. The full InChI is InChI=1S/C32H43N5O/c1-23(2)33-31(38)35-18-15-32(16-19-35,25-9-5-4-6-10-25)17-20-36-26-13-14-27(36)22-28(21-26)37-24(3)34-29-11-7-8-12-30(29)37/h4-12,23,26-28H,13-22H2,1-3H3,(H,33,38)/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-phenyl-N-propan-2-ylpiperidine-1-carboxamide?
4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-N-propan-2-ylpiperidine-1-carboxamide has a molecular weight of 513.73 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-phenyl-N-propan-2-ylpiperidine-1-carboxamide is sourced from PubChem (CID 44573254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).