tert-butyl N-[(1R)-3-[3-(benzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate

C28H36N4O2 — CID 59075572

IUPACtert-butyl N-[(1R)-3-[3-(benzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCN1C2CCC1CC(n1cnc3ccccc31)C2)c1ccccc1
InChIInChI=1S/C28H36N4O2/c1-28(2,3)34-27(33)30-24(20-9-5-4-6-10-20)15-16-31-21-13-14-22(31)18-23(17-21)32-19-29-25-11-7-8-12-26(25)32/h4-12,19,21-24H,13-18H2,1-3H3,(H,30,33)/t21?,22?,23?,24-/m1/s1
InChIKeyIUNXKOVHMPPWHO-YRTVTSRJSA-N
MW460.62 g/mol
LogP5.86
Rot. Bonds6

About tert-butyl N-[(1R)-3-[3-(benzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate

tert-butyl N-[(1R)-3-[3-(benzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate (PubChem CID 59075572) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is tert-butyl N-[(1R)-3-[3-(benzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-3-[3-(benzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate
PubChem CID59075572
Molecular FormulaC28H36N4O2
Molecular Weight460.62 g/mol
Exact Mass460.28
IUPAC Nametert-butyl N-[(1R)-3-[3-(benzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCN1C2CCC1CC(n1cnc3ccccc31)C2)c1ccccc1
InChIInChI=1S/C28H36N4O2/c1-28(2,3)34-27(33)30-24(20-9-5-4-6-10-20)15-16-31-21-13-14-22(31)18-23(17-21)32-19-29-25-11-7-8-12-26(25)32/h4-12,19,21-24H,13-18H2,1-3H3,(H,30,33)/t21?,22?,23?,24-/m1/s1
InChIKeyIUNXKOVHMPPWHO-YRTVTSRJSA-N
XLogP5.86
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1R)-3-[3-(benzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate
CID 20609980
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
1-acetyl-N-[(1S)-3-[(1R,5S)-3-(5-fluorobenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide
CID 70029104
2-[3-[5-methyl-4-[8-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidine-5-carboxylic acid
CID 176954503
tert-butyl N-[1-(3-fluorophenyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate
CID 20609979
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
tert-butyl N-[3-(cyclobutylamino)-1-phenylpropyl]carbamate
CID 107256614
tert-butyl N-[(1R)-3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-phenylpropyl]carbamate
CID 58782541
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
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-[(1S)-3-[4-[3-[[4-(methanesulfonamido)phenyl]methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]carbamate
CID 140513892
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-3-[3-(benzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-3-[3-(benzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate (CID 59075572) is tert-butyl N-[(1R)-3-[3-(benzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-3-[3-(benzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-3-[3-(benzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate is CC(C)(C)OC(=O)N[C@H](CCN1C2CCC1CC(n1cnc3ccccc31)C2)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R)-3-[3-(benzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate?
The InChIKey is IUNXKOVHMPPWHO-YRTVTSRJSA-N. The full InChI is InChI=1S/C28H36N4O2/c1-28(2,3)34-27(33)30-24(20-9-5-4-6-10-20)15-16-31-21-13-14-22(31)18-23(17-21)32-19-29-25-11-7-8-12-26(25)32/h4-12,19,21-24H,13-18H2,1-3H3,(H,30,33)/t21?,22?,23?,24-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-3-[3-(benzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate?
tert-butyl N-[(1R)-3-[3-(benzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate has a molecular weight of 460.62 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-3-[3-(benzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate is sourced from PubChem (CID 59075572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).