(3aS,6aR)-2,3a-dimethyl-N-(2-methyl-1,3-benzoxazol-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide

C17H22N4O2 — CID 154770403

IUPAC(3aS,6aR)-2,3a-dimethyl-N-(2-methyl-1,3-benzoxazol-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCc1nc2c(NC(=O)N3C[C@H]4CN(C)C[C@@]4(C)C3)cccc2o1
InChIInChI=1S/C17H22N4O2/c1-11-18-15-13(5-4-6-14(15)23-11)19-16(22)21-8-12-7-20(3)9-17(12,2)10-21/h4-6,12H,7-10H2,1-3H3,(H,19,22)/t12-,17+/m1/s1
InChIKeyRJWLGRCDGSSVCX-PXAZEXFGSA-N
MW314.39 g/mol
LogP2.55
Rot. Bonds1

About (3aS,6aR)-2,3a-dimethyl-N-(2-methyl-1,3-benzoxazol-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide

(3aS,6aR)-2,3a-dimethyl-N-(2-methyl-1,3-benzoxazol-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 154770403) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (3aS,6aR)-2,3a-dimethyl-N-(2-methyl-1,3-benzoxazol-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-2,3a-dimethyl-N-(2-methyl-1,3-benzoxazol-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID154770403
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(3aS,6aR)-2,3a-dimethyl-N-(2-methyl-1,3-benzoxazol-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCc1nc2c(NC(=O)N3C[C@H]4CN(C)C[C@@]4(C)C3)cccc2o1
InChIInChI=1S/C17H22N4O2/c1-11-18-15-13(5-4-6-14(15)23-11)19-16(22)21-8-12-7-20(3)9-17(12,2)10-21/h4-6,12H,7-10H2,1-3H3,(H,19,22)/t12-,17+/m1/s1
InChIKeyRJWLGRCDGSSVCX-PXAZEXFGSA-N
XLogP2.55
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2,3a-dimethyl-N-(2-methyl-1,3-benzoxazol-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,6aS)-N-(1-ethyl-6-oxo-3-pyridinyl)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
CID 136585499
(3aS,6aR)-2,3a-dimethyl-N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide
CID 167930033
N-(2-methyl-1,3-benzoxazol-4-yl)-3-phenyloxolane-3-carboxamide
CID 167774645
(3aS,6aS)-5-[(2-methoxycarbonylphenyl)carbamoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50966524
(6R)-2,2,6-trimethyl-N-(2-methyl-1,3-benzoxazol-6-yl)morpholine-4-carboxamide
CID 95135103
1-[(3aR)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 143653272
methyl 2-methyl-1,3-benzoxazole-4-carboxylate
CID 14616762
(3S)-N-(2-fluoro-3-methylphenyl)-3-(2-methyl-1,3-dioxolan-2-yl)piperidine-1-carboxamide
CID 99854160
(3S,4R)-3,4-dihydroxy-N-naphthalen-1-ylpyrrolidine-1-carboxamide
CID 79411310
1-[(3aR,6aS)-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-ethyl-1H-imidazol-2-yl)ethanone
CID 154770731
6-(hydroxymethyl)-N-(2-methoxyphenyl)-2,2-dimethylmorpholine-4-carboxamide
CID 114779055
4-(3-methylbutyl)-N-quinolin-8-ylpiperazine-1-carboxamide
CID 48782141

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2,3a-dimethyl-N-(2-methyl-1,3-benzoxazol-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of (3aS,6aR)-2,3a-dimethyl-N-(2-methyl-1,3-benzoxazol-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide (CID 154770403) is (3aS,6aR)-2,3a-dimethyl-N-(2-methyl-1,3-benzoxazol-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for (3aS,6aR)-2,3a-dimethyl-N-(2-methyl-1,3-benzoxazol-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for (3aS,6aR)-2,3a-dimethyl-N-(2-methyl-1,3-benzoxazol-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide is Cc1nc2c(NC(=O)N3C[C@H]4CN(C)C[C@@]4(C)C3)cccc2o1.
What is the InChIKey of (3aS,6aR)-2,3a-dimethyl-N-(2-methyl-1,3-benzoxazol-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is RJWLGRCDGSSVCX-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-11-18-15-13(5-4-6-14(15)23-11)19-16(22)21-8-12-7-20(3)9-17(12,2)10-21/h4-6,12H,7-10H2,1-3H3,(H,19,22)/t12-,17+/m1/s1.
What are the key properties of (3aS,6aR)-2,3a-dimethyl-N-(2-methyl-1,3-benzoxazol-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide?
(3aS,6aR)-2,3a-dimethyl-N-(2-methyl-1,3-benzoxazol-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2,3a-dimethyl-N-(2-methyl-1,3-benzoxazol-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 154770403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).