(1S,5R)-3-(cyclobutanecarbonyl)-N-(2-methoxy-5-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

C21H29N3O3 — CID 72893887

IUPAC(1S,5R)-3-(cyclobutanecarbonyl)-N-(2-methoxy-5-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)N1C[C@H]2CC[C@@H]1CN(C(=O)C1CCC1)C2
InChIInChI=1S/C21H29N3O3/c1-14-6-9-19(27-2)18(10-14)22-21(26)24-12-15-7-8-17(24)13-23(11-15)20(25)16-4-3-5-16/h6,9-10,15-17H,3-5,7-8,11-13H2,1-2H3,(H,22,26)/t15-,17+/m0/s1
InChIKeyHTRADKRSLRRNLS-DOTOQJQBSA-N
MW371.48 g/mol
LogP3.26
Rot. Bonds3

About (1S,5R)-3-(cyclobutanecarbonyl)-N-(2-methoxy-5-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

(1S,5R)-3-(cyclobutanecarbonyl)-N-(2-methoxy-5-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide (PubChem CID 72893887) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is (1S,5R)-3-(cyclobutanecarbonyl)-N-(2-methoxy-5-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R)-3-(cyclobutanecarbonyl)-N-(2-methoxy-5-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
PubChem CID72893887
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name(1S,5R)-3-(cyclobutanecarbonyl)-N-(2-methoxy-5-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)N1C[C@H]2CC[C@@H]1CN(C(=O)C1CCC1)C2
InChIInChI=1S/C21H29N3O3/c1-14-6-9-19(27-2)18(10-14)22-21(26)24-12-15-7-8-17(24)13-23(11-15)20(25)16-4-3-5-16/h6,9-10,15-17H,3-5,7-8,11-13H2,1-2H3,(H,22,26)/t15-,17+/m0/s1
InChIKeyHTRADKRSLRRNLS-DOTOQJQBSA-N
XLogP3.26
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,5R)-3-(cyclobutanecarbonyl)-N-(2-methoxy-5-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide with MolForge

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Related Compounds

cyclobutyl-[(1R,5S)-6-(3,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 164639287
cyclobutyl-[(1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72871104
1-N,3-N-bis(2-methoxy-5-methylphenyl)cyclohexane-1,3-dicarboxamide
CID 60594031
N-(2-methoxy-5-methylphenyl)-4-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 109147450
4-hydroxy-1-[(2-methoxy-5-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186019
(2S)-2-(4-chlorophenyl)-N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carboxamide
CID 51856616
(3R)-3-(3-chlorobenzoyl)-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide
CID 42395615
N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carbothioamide
CID 19653629
N-(2-methoxy-5-methylphenyl)-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109131920
N-(2-methoxy-5-methylphenyl)-1-(piperidine-4-carbonyl)pyrrolidine-2-carboxamide
CID 119327957
3-[1-(cyclohexanecarbonyl)piperidin-3-yl]-N-(2-methoxy-5-methylphenyl)-1,2-oxazole-5-carboxamide
CID 110229085
N-(2-methoxy-5-methylphenyl)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 6497512

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(cyclobutanecarbonyl)-N-(2-methoxy-5-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
The IUPAC name of (1S,5R)-3-(cyclobutanecarbonyl)-N-(2-methoxy-5-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide (CID 72893887) is (1S,5R)-3-(cyclobutanecarbonyl)-N-(2-methoxy-5-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide.
What is the SMILES notation for (1S,5R)-3-(cyclobutanecarbonyl)-N-(2-methoxy-5-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
The canonical SMILES for (1S,5R)-3-(cyclobutanecarbonyl)-N-(2-methoxy-5-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide is COc1ccc(C)cc1NC(=O)N1C[C@H]2CC[C@@H]1CN(C(=O)C1CCC1)C2.
What is the InChIKey of (1S,5R)-3-(cyclobutanecarbonyl)-N-(2-methoxy-5-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
The InChIKey is HTRADKRSLRRNLS-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-14-6-9-19(27-2)18(10-14)22-21(26)24-12-15-7-8-17(24)13-23(11-15)20(25)16-4-3-5-16/h6,9-10,15-17H,3-5,7-8,11-13H2,1-2H3,(H,22,26)/t15-,17+/m0/s1.
What are the key properties of (1S,5R)-3-(cyclobutanecarbonyl)-N-(2-methoxy-5-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
(1S,5R)-3-(cyclobutanecarbonyl)-N-(2-methoxy-5-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide has a molecular weight of 371.48 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(cyclobutanecarbonyl)-N-(2-methoxy-5-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide is sourced from PubChem (CID 72893887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).