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

C29H36N4O — CID 11503459

IUPACN-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1
InChIInChI=1S/C29H36N4O/c1-20-30-27-12-5-6-13-28(27)33(20)25-18-23-14-15-24(19-25)32(23)17-16-26(21-8-3-2-4-9-21)31-29(34)22-10-7-11-22/h2-6,8-9,12-13,22-26H,7,10-11,14-19H2,1H3,(H,31,34)/t23-,24+,25?,26-/m0/s1
InChIKeyXZCJCPMLMYYDQU-HLMSNRGBSA-N
MW456.63 g/mol
LogP5.56
Rot. Bonds7

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

N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide (PubChem CID 11503459) has the molecular formula C29H36N4O and a molecular weight of 456.63 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]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide
PubChem CID11503459
Molecular FormulaC29H36N4O
Molecular Weight456.63 g/mol
Exact Mass456.29
IUPAC NameN-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1
InChIInChI=1S/C29H36N4O/c1-20-30-27-12-5-6-13-28(27)33(20)25-18-23-14-15-24(19-25)32(23)17-16-26(21-8-3-2-4-9-21)31-29(34)22-10-7-11-22/h2-6,8-9,12-13,22-26H,7,10-11,14-19H2,1H3,(H,31,34)/t23-,24+,25?,26-/m0/s1
InChIKeyXZCJCPMLMYYDQU-HLMSNRGBSA-N
XLogP5.56
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 ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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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]cyclobutanecarboxamide?
The IUPAC name of N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide (CID 11503459) is N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide.
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]cyclobutanecarboxamide?
The canonical SMILES for N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)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]cyclobutanecarboxamide?
The InChIKey is XZCJCPMLMYYDQU-HLMSNRGBSA-N. The full InChI is InChI=1S/C29H36N4O/c1-20-30-27-12-5-6-13-28(27)33(20)25-18-23-14-15-24(19-25)32(23)17-16-26(21-8-3-2-4-9-21)31-29(34)22-10-7-11-22/h2-6,8-9,12-13,22-26H,7,10-11,14-19H2,1H3,(H,31,34)/t23-,24+,25?,26-/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]cyclobutanecarboxamide?
N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide has a molecular weight of 456.63 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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]cyclobutanecarboxamide is sourced from PubChem (CID 11503459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).