tert-butyl N-[(1R)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamate

C29H38N4O3 — CID 59075587

IUPACtert-butyl N-[(1R)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamate
SMILESCc1nc2ccccc2n1C1CC2COCC(C1)N2CC[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C29H38N4O3/c1-20-30-26-12-8-9-13-27(26)33(20)22-16-23-18-35-19-24(17-22)32(23)15-14-25(21-10-6-5-7-11-21)31-28(34)36-29(2,3)4/h5-13,22-25H,14-19H2,1-4H3,(H,31,34)/t22?,23?,24?,25-/m1/s1
InChIKeyLEPMGUFHSAFQAP-FVPXYTCKSA-N
MW490.65 g/mol
LogP5.41
Rot. Bonds6

About tert-butyl N-[(1R)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamate

tert-butyl N-[(1R)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamate (PubChem CID 59075587) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is tert-butyl N-[(1R)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamate
PubChem CID59075587
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Nametert-butyl N-[(1R)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamate
SMILESCc1nc2ccccc2n1C1CC2COCC(C1)N2CC[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C29H38N4O3/c1-20-30-26-12-8-9-13-27(26)33(20)22-16-23-18-35-19-24(17-22)32(23)15-14-25(21-10-6-5-7-11-21)31-28(34)36-29(2,3)4/h5-13,22-25H,14-19H2,1-4H3,(H,31,34)/t22?,23?,24?,25-/m1/s1
InChIKeyLEPMGUFHSAFQAP-FVPXYTCKSA-N
XLogP5.41
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamic acid
CID 67082176
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
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 N-[(1R)-3-[3-(benzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate
CID 59075572
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
N-[(1S)-3-[(2S,6R)-2,6-dimethyl-4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide
CID 11641131
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
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
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
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-[(1S)-3-[8-(2-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-3-yl)-5-azatricyclo[4.3.0.01,4]nonan-5-yl]-1-phenylpropyl]carbamate
CID 59985528
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[(1R)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamate is Cc1nc2ccccc2n1C1CC2COCC(C1)N2CC[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamate?
The InChIKey is LEPMGUFHSAFQAP-FVPXYTCKSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-20-30-26-12-8-9-13-27(26)33(20)22-16-23-18-35-19-24(17-22)32(23)15-14-25(21-10-6-5-7-11-21)31-28(34)36-29(2,3)4/h5-13,22-25H,14-19H2,1-4H3,(H,31,34)/t22?,23?,24?,25-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamate?
tert-butyl N-[(1R)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamate has a molecular weight of 490.65 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamate is sourced from PubChem (CID 59075587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).