(3aR,6aS)-2-methyl-1,3-dioxo-N-[2-(piperidin-1-ylmethyl)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide

C20H26N4O3 — CID 72854718

IUPAC(3aR,6aS)-2-methyl-1,3-dioxo-N-[2-(piperidin-1-ylmethyl)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCN1C(=O)[C@H]2CN(C(=O)Nc3ccccc3CN3CCCCC3)C[C@H]2C1=O
InChIInChI=1S/C20H26N4O3/c1-22-18(25)15-12-24(13-16(15)19(22)26)20(27)21-17-8-4-3-7-14(17)11-23-9-5-2-6-10-23/h3-4,7-8,15-16H,2,5-6,9-13H2,1H3,(H,21,27)/t15-,16+
InChIKeyNHJGTGUVSNJUNH-IYBDPMFKSA-N
MW370.45 g/mol
LogP1.75
Rot. Bonds3

About (3aR,6aS)-2-methyl-1,3-dioxo-N-[2-(piperidin-1-ylmethyl)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide

(3aR,6aS)-2-methyl-1,3-dioxo-N-[2-(piperidin-1-ylmethyl)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 72854718) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is (3aR,6aS)-2-methyl-1,3-dioxo-N-[2-(piperidin-1-ylmethyl)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-2-methyl-1,3-dioxo-N-[2-(piperidin-1-ylmethyl)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID72854718
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name(3aR,6aS)-2-methyl-1,3-dioxo-N-[2-(piperidin-1-ylmethyl)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCN1C(=O)[C@H]2CN(C(=O)Nc3ccccc3CN3CCCCC3)C[C@H]2C1=O
InChIInChI=1S/C20H26N4O3/c1-22-18(25)15-12-24(13-16(15)19(22)26)20(27)21-17-8-4-3-7-14(17)11-23-9-5-2-6-10-23/h3-4,7-8,15-16H,2,5-6,9-13H2,1H3,(H,21,27)/t15-,16+
InChIKeyNHJGTGUVSNJUNH-IYBDPMFKSA-N
XLogP1.75
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aR,6aS)-2-methyl-1,3-dioxo-N-[2-(piperidin-1-ylmethyl)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide with MolForge

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Related Compounds

4-(2-hydroxyethyl)-N-[2-(piperidin-1-ylmethyl)phenyl]piperazine-1-carboxamide
CID 72920810
(2S,4S)-4-amino-1-methyl-N-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 131943076
methyl (3S)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 95294336
methyl (3R)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 95294338
N-[2-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
CID 139018823
N-[2-(azepan-1-ylmethyl)phenyl]-1,6-dimethyl-2-oxopyridine-3-carboxamide
CID 46968682
1-[(2-ethylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318533
(3S)-1-[(2-ethylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512559
(2R)-2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[2-(piperidin-1-ylmethyl)phenyl]propanamide
CID 124869417
1,4,6-trimethyl-2-oxo-N-[2-(piperidin-1-ylmethyl)phenyl]pyridine-3-carboxamide
CID 131943063
2-cyclopentyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 71896430
2-amino-2-ethyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 79814004

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-methyl-1,3-dioxo-N-[2-(piperidin-1-ylmethyl)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of (3aR,6aS)-2-methyl-1,3-dioxo-N-[2-(piperidin-1-ylmethyl)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 72854718) is (3aR,6aS)-2-methyl-1,3-dioxo-N-[2-(piperidin-1-ylmethyl)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,6aS)-2-methyl-1,3-dioxo-N-[2-(piperidin-1-ylmethyl)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,6aS)-2-methyl-1,3-dioxo-N-[2-(piperidin-1-ylmethyl)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide is CN1C(=O)[C@H]2CN(C(=O)Nc3ccccc3CN3CCCCC3)C[C@H]2C1=O.
What is the InChIKey of (3aR,6aS)-2-methyl-1,3-dioxo-N-[2-(piperidin-1-ylmethyl)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is NHJGTGUVSNJUNH-IYBDPMFKSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-22-18(25)15-12-24(13-16(15)19(22)26)20(27)21-17-8-4-3-7-14(17)11-23-9-5-2-6-10-23/h3-4,7-8,15-16H,2,5-6,9-13H2,1H3,(H,21,27)/t15-,16+.
What are the key properties of (3aR,6aS)-2-methyl-1,3-dioxo-N-[2-(piperidin-1-ylmethyl)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
(3aR,6aS)-2-methyl-1,3-dioxo-N-[2-(piperidin-1-ylmethyl)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 370.45 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-methyl-1,3-dioxo-N-[2-(piperidin-1-ylmethyl)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 72854718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).