(3aS,6aR)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide

C17H21N3O3 — CID 136585527

IUPAC(3aS,6aR)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
SMILESCN1C(=O)COc2ccc(NC(=O)N3C[C@H]4CCC[C@H]4C3)cc21
InChIInChI=1S/C17H21N3O3/c1-19-14-7-13(5-6-15(14)23-10-16(19)21)18-17(22)20-8-11-3-2-4-12(11)9-20/h5-7,11-12H,2-4,8-10H2,1H3,(H,18,22)/t11-,12+
InChIKeyOCIFTYOMODHXJU-TXEJJXNPSA-N
MW315.37 g/mol
LogP2.31
Rot. Bonds1

About (3aS,6aR)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide

(3aS,6aR)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide (PubChem CID 136585527) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (3aS,6aR)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
PubChem CID136585527
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(3aS,6aR)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
SMILESCN1C(=O)COc2ccc(NC(=O)N3C[C@H]4CCC[C@H]4C3)cc21
InChIInChI=1S/C17H21N3O3/c1-19-14-7-13(5-6-15(14)23-10-16(19)21)18-17(22)20-8-11-3-2-4-12(11)9-20/h5-7,11-12H,2-4,8-10H2,1H3,(H,18,22)/t11-,12+
InChIKeyOCIFTYOMODHXJU-TXEJJXNPSA-N
XLogP2.31
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide with MolForge

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Related Compounds

2-methyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide
CID 143615273
(4S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-phenylazepane-1-carboxamide
CID 97436409
N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide
CID 102558481
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoacetamide
CID 51049026
(5S)-3-methyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide
CID 126434804
4-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 115162804
2,2,3,3-tetramethyl-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 146081080
(2S)-2-(3-methoxypropyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-1-carboxamide
CID 125435903
2-amino-3-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide
CID 115179617
N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-(4-methylphenyl)acetamide
CID 110778134
4-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 82501321
2-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pentanamide;hydrochloride
CID 119322353

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The IUPAC name of (3aS,6aR)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide (CID 136585527) is (3aS,6aR)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide.
What is the SMILES notation for (3aS,6aR)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The canonical SMILES for (3aS,6aR)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide is CN1C(=O)COc2ccc(NC(=O)N3C[C@H]4CCC[C@H]4C3)cc21.
What is the InChIKey of (3aS,6aR)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The InChIKey is OCIFTYOMODHXJU-TXEJJXNPSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-19-14-7-13(5-6-15(14)23-10-16(19)21)18-17(22)20-8-11-3-2-4-12(11)9-20/h5-7,11-12H,2-4,8-10H2,1H3,(H,18,22)/t11-,12+.
What are the key properties of (3aS,6aR)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
(3aS,6aR)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide is sourced from PubChem (CID 136585527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).