[(1S)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamic acid

C25H30N4O3 — CID 67082176

IUPAC[(1S)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamic acid
SMILESCc1nc2ccccc2n1C1CC2COCC(C1)N2CC[C@H](NC(=O)O)c1ccccc1
InChIInChI=1S/C25H30N4O3/c1-17-26-23-9-5-6-10-24(23)29(17)19-13-20-15-32-16-21(14-19)28(20)12-11-22(27-25(30)31)18-7-3-2-4-8-18/h2-10,19-22,27H,11-16H2,1H3,(H,30,31)/t19?,20?,21?,22-/m0/s1
InChIKeyDDKKMPWDFBJCKA-YTZNMQJJSA-N
MW434.54 g/mol
LogP4.15
Rot. Bonds6

About [(1S)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamic acid

[(1S)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamic acid (PubChem CID 67082176) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is [(1S)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamic acid
PubChem CID67082176
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name[(1S)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamic acid
SMILESCc1nc2ccccc2n1C1CC2COCC(C1)N2CC[C@H](NC(=O)O)c1ccccc1
InChIInChI=1S/C25H30N4O3/c1-17-26-23-9-5-6-10-24(23)29(17)19-13-20-15-32-16-21(14-19)28(20)12-11-22(27-25(30)31)18-7-3-2-4-8-18/h2-10,19-22,27H,11-16H2,1H3,(H,30,31)/t19?,20?,21?,22-/m0/s1
InChIKeyDDKKMPWDFBJCKA-YTZNMQJJSA-N
XLogP4.15
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide
CID 70030480
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
N-[(1S)-3-[(2S,6R)-2,6-dimethyl-4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide
CID 11641131
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
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
4-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanenitrile
CID 66868444
N-[(1S)-3-[3-(2-methylbenzimidazol-1-yl)-1-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide
CID 21132306
2-methyl-1-[1-(1-phenylethyl)azetidin-3-yl]benzimidazole
CID 139028174
tert-butyl N-[(1R)-3-[3-(benzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate
CID 59075572

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamic acid?
The IUPAC name of [(1S)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamic acid (CID 67082176) is [(1S)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamic acid.
What is the SMILES notation for [(1S)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamic acid?
The canonical SMILES for [(1S)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamic acid is Cc1nc2ccccc2n1C1CC2COCC(C1)N2CC[C@H](NC(=O)O)c1ccccc1.
What is the InChIKey of [(1S)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamic acid?
The InChIKey is DDKKMPWDFBJCKA-YTZNMQJJSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-17-26-23-9-5-6-10-24(23)29(17)19-13-20-15-32-16-21(14-19)28(20)12-11-22(27-25(30)31)18-7-3-2-4-8-18/h2-10,19-22,27H,11-16H2,1H3,(H,30,31)/t19?,20?,21?,22-/m0/s1.
What are the key properties of [(1S)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamic acid?
[(1S)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamic acid has a molecular weight of 434.54 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-[7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenylpropyl]carbamic acid is sourced from PubChem (CID 67082176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).