(1R,5S)-N-(4-cyclohexylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

C21H29N3O2 — CID 133124499

IUPAC(1R,5S)-N-(4-cyclohexylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
SMILESO=C1N[C@@H]2CCC[C@H]1CN(C(=O)Nc1ccc(C3CCCCC3)cc1)C2
InChIInChI=1S/C21H29N3O2/c25-20-17-7-4-8-19(22-20)14-24(13-17)21(26)23-18-11-9-16(10-12-18)15-5-2-1-3-6-15/h9-12,15,17,19H,1-8,13-14H2,(H,22,25)(H,23,26)/t17-,19+/m0/s1
InChIKeyJELALEJGMZVTTM-PKOBYXMFSA-N
MW355.48 g/mol
LogP3.87
Rot. Bonds2

About (1R,5S)-N-(4-cyclohexylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

(1R,5S)-N-(4-cyclohexylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide (PubChem CID 133124499) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is (1R,5S)-N-(4-cyclohexylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-(4-cyclohexylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
PubChem CID133124499
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name(1R,5S)-N-(4-cyclohexylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
SMILESO=C1N[C@@H]2CCC[C@H]1CN(C(=O)Nc1ccc(C3CCCCC3)cc1)C2
InChIInChI=1S/C21H29N3O2/c25-20-17-7-4-8-19(22-20)14-24(13-17)21(26)23-18-11-9-16(10-12-18)15-5-2-1-3-6-15/h9-12,15,17,19H,1-8,13-14H2,(H,22,25)(H,23,26)/t17-,19+/m0/s1
InChIKeyJELALEJGMZVTTM-PKOBYXMFSA-N
XLogP3.87
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,5R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
CID 72854907
(3R)-3-amino-N-(4-cyclohexylphenyl)piperidine-1-carboxamide
CID 125156002
N-(4-cyclohexylphenyl)-4-methylpiperazine-1-carboxamide
CID 166373547
N-(4-cyclohexylphenyl)-1,3-dihydroisoindole-2-carboxamide;ethane
CID 176960927
(3S)-N-(4-cyclobutylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 125139496
(1S,5R)-N-[3-(2-methylprop-2-enoxy)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
CID 74239213
(4-cyclopentylphenyl)urea
CID 130193151
formic acid;methyl 4-[[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]amino]benzoate
CID 155971719
(1S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide
CID 155911832
1-cyclohexyl-3-(4-cyclopentylphenyl)urea
CID 170179753
(1S,5R)-3-[5-(4-chlorophenyl)pyrazolidine-3-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one
CID 133266756
2-oxo-2-(10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl)-N-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-8-yl)acetamide
CID 167923890

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-(4-cyclohexylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide?
The IUPAC name of (1R,5S)-N-(4-cyclohexylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide (CID 133124499) is (1R,5S)-N-(4-cyclohexylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide.
What is the SMILES notation for (1R,5S)-N-(4-cyclohexylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide?
The canonical SMILES for (1R,5S)-N-(4-cyclohexylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide is O=C1N[C@@H]2CCC[C@H]1CN(C(=O)Nc1ccc(C3CCCCC3)cc1)C2.
What is the InChIKey of (1R,5S)-N-(4-cyclohexylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide?
The InChIKey is JELALEJGMZVTTM-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H29N3O2/c25-20-17-7-4-8-19(22-20)14-24(13-17)21(26)23-18-11-9-16(10-12-18)15-5-2-1-3-6-15/h9-12,15,17,19H,1-8,13-14H2,(H,22,25)(H,23,26)/t17-,19+/m0/s1.
What are the key properties of (1R,5S)-N-(4-cyclohexylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide?
(1R,5S)-N-(4-cyclohexylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide has a molecular weight of 355.48 g/mol, XLogP of 3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-(4-cyclohexylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide is sourced from PubChem (CID 133124499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).