N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide

C28H35N5O — CID 70030480

IUPACN-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CNC1)c1ccccc1
InChIInChI=1S/C28H35N5O/c1-19-30-26-9-5-6-10-27(26)33(19)24-15-22-11-12-23(16-24)32(22)14-13-25(20-7-3-2-4-8-20)31-28(34)21-17-29-18-21/h2-10,21-25,29H,11-18H2,1H3,(H,31,34)/t22-,23+,24?,25-/m0/s1
InChIKeyAOBVLAJDHDEKIU-NPZNXQLHSA-N
MW457.62 g/mol
LogP3.98
Rot. Bonds7

About N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide

N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide (PubChem CID 70030480) has the molecular formula C28H35N5O and a molecular weight of 457.62 g/mol. Its IUPAC name is N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide
PubChem CID70030480
Molecular FormulaC28H35N5O
Molecular Weight457.62 g/mol
Exact Mass457.28
IUPAC NameN-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CNC1)c1ccccc1
InChIInChI=1S/C28H35N5O/c1-19-30-26-9-5-6-10-27(26)33(19)24-15-22-11-12-23(16-24)32(22)14-13-25(20-7-3-2-4-8-20)31-28(34)21-17-29-18-21/h2-10,21-25,29H,11-18H2,1H3,(H,31,34)/t22-,23+,24?,25-/m0/s1
InChIKeyAOBVLAJDHDEKIU-NPZNXQLHSA-N
XLogP3.98
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide with MolForge

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Related Compounds

N-[(1S)-3-[(2S,6R)-2,6-dimethyl-4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide
CID 11641131
3,3,3-trifluoro-N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]propanamide
CID 67082091
1-amino-N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclopentane-1-carboxamide
CID 59075578
[(1S)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamic acid
CID 67082176
1-acetamido-N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclopentane-1-carboxamide
CID 67082094
tert-butyl-[1-[[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamoyl]cyclopentyl]carbamic acid
CID 70028968
tert-butyl N-[(1R)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamate
CID 59075587
4-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanenitrile
CID 66868444
N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-methylsulfinylbenzamide
CID 52947926
N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-1-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide
CID 21132306
N-[(1S)-3-[(1R,5S)-3-(2-ethylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1,1-dioxothiane-4-carboxamide
CID 52944265
4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]piperidine-3-carboxamide
CID 145087448

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide?
The IUPAC name of N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide (CID 70030480) is N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide?
The canonical SMILES for N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CNC1)c1ccccc1.
What is the InChIKey of N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide?
The InChIKey is AOBVLAJDHDEKIU-NPZNXQLHSA-N. The full InChI is InChI=1S/C28H35N5O/c1-19-30-26-9-5-6-10-27(26)33(19)24-15-22-11-12-23(16-24)32(22)14-13-25(20-7-3-2-4-8-20)31-28(34)21-17-29-18-21/h2-10,21-25,29H,11-18H2,1H3,(H,31,34)/t22-,23+,24?,25-/m0/s1.
What are the key properties of N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide?
N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide has a molecular weight of 457.62 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide is sourced from PubChem (CID 70030480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).