2-(2-cyclopropylbenzimidazol-1-yl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone

C20H26N4O2 — CID 135109285

IUPAC2-(2-cyclopropylbenzimidazol-1-yl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
SMILESCN1C[C@H]2COC[C@@H]1CN(C(=O)Cn1c(C3CC3)nc3ccccc31)C2
InChIInChI=1S/C20H26N4O2/c1-22-8-14-9-23(10-16(22)13-26-12-14)19(25)11-24-18-5-3-2-4-17(18)21-20(24)15-6-7-15/h2-5,14-16H,6-13H2,1H3/t14-,16+/m1/s1
InChIKeyFLFRDNOUAYUXLC-ZBFHGGJFSA-N
MW354.45 g/mol
LogP1.70
Rot. Bonds3

About 2-(2-cyclopropylbenzimidazol-1-yl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone

2-(2-cyclopropylbenzimidazol-1-yl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone (PubChem CID 135109285) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-(2-cyclopropylbenzimidazol-1-yl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone.

Molecular Properties

Compound Name2-(2-cyclopropylbenzimidazol-1-yl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
PubChem CID135109285
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name2-(2-cyclopropylbenzimidazol-1-yl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
SMILESCN1C[C@H]2COC[C@@H]1CN(C(=O)Cn1c(C3CC3)nc3ccccc31)C2
InChIInChI=1S/C20H26N4O2/c1-22-8-14-9-23(10-16(22)13-26-12-14)19(25)11-24-18-5-3-2-4-17(18)21-20(24)15-6-7-15/h2-5,14-16H,6-13H2,1H3/t14-,16+/m1/s1
InChIKeyFLFRDNOUAYUXLC-ZBFHGGJFSA-N
XLogP1.70
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(azepan-1-yl)-2-(2-cyclohexylbenzimidazol-1-yl)ethanone
CID 16996658
2-(2-cyclohexylbenzimidazol-1-yl)-1-piperidin-1-ylethanone
CID 16996660
1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-cyclopropylbenzimidazol-1-yl)ethanone
CID 154811689
2-(2-cyclopropylbenzimidazol-1-yl)-1-[(3R)-3-ethoxypiperidin-1-yl]ethanone
CID 95283403
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
CID 135113258
2-(2-cyclopropylbenzimidazol-1-yl)-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]ethanone
CID 86905670
3-(2-cyclopropylbenzimidazol-1-yl)propanoic acid
CID 28752852
(4R)-4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-cyclopropylpyrrolidin-2-one
CID 39730145
2-(2-cyclopropylbenzimidazol-1-yl)-N-propylacetamide
CID 17028756
2-(2,3-difluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
CID 135112704
(1-cyclopropylpyrrol-2-yl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 155909223
(1S,5R)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135103700

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropylbenzimidazol-1-yl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone?
The IUPAC name of 2-(2-cyclopropylbenzimidazol-1-yl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone (CID 135109285) is 2-(2-cyclopropylbenzimidazol-1-yl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone.
What is the SMILES notation for 2-(2-cyclopropylbenzimidazol-1-yl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone?
The canonical SMILES for 2-(2-cyclopropylbenzimidazol-1-yl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone is CN1C[C@H]2COC[C@@H]1CN(C(=O)Cn1c(C3CC3)nc3ccccc31)C2.
What is the InChIKey of 2-(2-cyclopropylbenzimidazol-1-yl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone?
The InChIKey is FLFRDNOUAYUXLC-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-22-8-14-9-23(10-16(22)13-26-12-14)19(25)11-24-18-5-3-2-4-17(18)21-20(24)15-6-7-15/h2-5,14-16H,6-13H2,1H3/t14-,16+/m1/s1.
What are the key properties of 2-(2-cyclopropylbenzimidazol-1-yl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone?
2-(2-cyclopropylbenzimidazol-1-yl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone has a molecular weight of 354.45 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropylbenzimidazol-1-yl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone is sourced from PubChem (CID 135109285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).