N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-1-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide

C29H36N4O — CID 21132306

IUPACN-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-1-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide
SMILESCc1nc2ccccc2n1C1CC2CCN(C1)C2CC[C@H](NC(=O)C1CCC1)c1ccccc1
InChIInChI=1S/C29H36N4O/c1-20-30-26-12-5-6-13-28(26)33(20)24-18-23-16-17-32(19-24)27(23)15-14-25(21-8-3-2-4-9-21)31-29(34)22-10-7-11-22/h2-6,8-9,12-13,22-25,27H,7,10-11,14-19H2,1H3,(H,31,34)/t23?,24?,25-,27?/m0/s1
InChIKeyNUYWEAYQJWFTBM-VGLOGQRBSA-N
MW456.63 g/mol
LogP5.42
Rot. Bonds7

About N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-1-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide

N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-1-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide (PubChem CID 21132306) has the molecular formula C29H36N4O and a molecular weight of 456.63 g/mol. Its IUPAC name is N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-1-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-1-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide
PubChem CID21132306
Molecular FormulaC29H36N4O
Molecular Weight456.63 g/mol
Exact Mass456.29
IUPAC NameN-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-1-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide
SMILESCc1nc2ccccc2n1C1CC2CCN(C1)C2CC[C@H](NC(=O)C1CCC1)c1ccccc1
InChIInChI=1S/C29H36N4O/c1-20-30-26-12-5-6-13-28(26)33(20)24-18-23-16-17-32(19-24)27(23)15-14-25(21-8-3-2-4-9-21)31-29(34)22-10-7-11-22/h2-6,8-9,12-13,22-25,27H,7,10-11,14-19H2,1H3,(H,31,34)/t23?,24?,25-,27?/m0/s1
InChIKeyNUYWEAYQJWFTBM-VGLOGQRBSA-N
XLogP5.42
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
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
[(1S)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamic acid
CID 67082176
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
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-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
N-(2-hydroxy-1-phenylethyl)cyclobutanecarboxamide
CID 63184812
N-[(1S)-2-hydroxy-1-phenylethyl]cyclobutanecarboxamide
CID 103945021
1-[1-[3-(4-iodophenyl)-3-phenylpropyl]piperidin-4-yl]-2-methylbenzimidazole
CID 58282556
1-(1-cyclopentylbenzimidazol-2-yl)-N-propan-2-ylpiperidine-4-carboxamide
CID 46106622

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-1-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide?
The IUPAC name of N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-1-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide (CID 21132306) is N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-1-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-1-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide?
The canonical SMILES for N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-1-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide is Cc1nc2ccccc2n1C1CC2CCN(C1)C2CC[C@H](NC(=O)C1CCC1)c1ccccc1.
What is the InChIKey of N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-1-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide?
The InChIKey is NUYWEAYQJWFTBM-VGLOGQRBSA-N. The full InChI is InChI=1S/C29H36N4O/c1-20-30-26-12-5-6-13-28(26)33(20)24-18-23-16-17-32(19-24)27(23)15-14-25(21-8-3-2-4-9-21)31-29(34)22-10-7-11-22/h2-6,8-9,12-13,22-25,27H,7,10-11,14-19H2,1H3,(H,31,34)/t23?,24?,25-,27?/m0/s1.
What are the key properties of N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-1-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide?
N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-1-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide has a molecular weight of 456.63 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-1-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide is sourced from PubChem (CID 21132306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).