(1R,5S)-N-(4-methylphenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

C18H25N3O2 — CID 133127368

IUPAC(1R,5S)-N-(4-methylphenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)Nc1ccc(C)cc1)C2
InChIInChI=1S/C18H25N3O2/c1-3-10-21-16-9-6-14(17(21)22)11-20(12-16)18(23)19-15-7-4-13(2)5-8-15/h4-5,7-8,14,16H,3,6,9-12H2,1-2H3,(H,19,23)/t14-,16+/m1/s1
InChIKeyQLNWIKXAMRFNDR-ZBFHGGJFSA-N
MW315.42 g/mol
LogP2.86
Rot. Bonds3

About (1R,5S)-N-(4-methylphenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

(1R,5S)-N-(4-methylphenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (PubChem CID 133127368) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (1R,5S)-N-(4-methylphenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-(4-methylphenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
PubChem CID133127368
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(1R,5S)-N-(4-methylphenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)Nc1ccc(C)cc1)C2
InChIInChI=1S/C18H25N3O2/c1-3-10-21-16-9-6-14(17(21)22)11-20(12-16)18(23)19-15-7-4-13(2)5-8-15/h4-5,7-8,14,16H,3,6,9-12H2,1-2H3,(H,19,23)/t14-,16+/m1/s1
InChIKeyQLNWIKXAMRFNDR-ZBFHGGJFSA-N
XLogP2.86
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,5R)-N-(4-methylphenyl)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 70781689
(1S,5R)-3-(4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70721556
(1S,5R)-3-(4-phenylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70711864
(1R,5S)-3-(3,6-dimethyl-1-benzofuran-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133113638
(1S,5R)-N-(2,5-dimethylphenyl)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72838940
(1R,5S)-N-(3-cyanophenyl)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133125198
(1S,5R)-6-propyl-3-[4-(1H-pyrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74237540
(1S,5R)-3-(2-methyl-4-phenylpyrimidine-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 77094331
(1R,5S)-3-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133118072
(1S,5R)-3-(4-chloro-3-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70759785
4-cyclopropyl-N-(4-methylphenyl)piperazine-1-carboxamide
CID 47455397
(1S,5R)-N-(4-chloro-2-methylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 70722894

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-(4-methylphenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The IUPAC name of (1R,5S)-N-(4-methylphenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (CID 133127368) is (1R,5S)-N-(4-methylphenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.
What is the SMILES notation for (1R,5S)-N-(4-methylphenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The canonical SMILES for (1R,5S)-N-(4-methylphenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is CCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)Nc1ccc(C)cc1)C2.
What is the InChIKey of (1R,5S)-N-(4-methylphenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The InChIKey is QLNWIKXAMRFNDR-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-3-10-21-16-9-6-14(17(21)22)11-20(12-16)18(23)19-15-7-4-13(2)5-8-15/h4-5,7-8,14,16H,3,6,9-12H2,1-2H3,(H,19,23)/t14-,16+/m1/s1.
What are the key properties of (1R,5S)-N-(4-methylphenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
(1R,5S)-N-(4-methylphenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide has a molecular weight of 315.42 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-(4-methylphenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is sourced from PubChem (CID 133127368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).