(3aS,6aS)-5-methyl-N-[3-(triazol-1-yl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

C13H22N6O — CID 133117954

IUPAC(3aS,6aS)-5-methyl-N-[3-(triazol-1-yl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESCN1C[C@@H]2CNC[C@]2(C(=O)NCCCn2ccnn2)C1
InChIInChI=1S/C13H22N6O/c1-18-8-11-7-14-9-13(11,10-18)12(20)15-3-2-5-19-6-4-16-17-19/h4,6,11,14H,2-3,5,7-10H2,1H3,(H,15,20)/t11-,13-/m0/s1
InChIKeyAXLMXBDNJUHTTH-AAEUAGOBSA-N
MW278.36 g/mol
LogP-1.06
Rot. Bonds5

About (3aS,6aS)-5-methyl-N-[3-(triazol-1-yl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

(3aS,6aS)-5-methyl-N-[3-(triazol-1-yl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (PubChem CID 133117954) has the molecular formula C13H22N6O and a molecular weight of 278.36 g/mol. Its IUPAC name is (3aS,6aS)-5-methyl-N-[3-(triazol-1-yl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aS,6aS)-5-methyl-N-[3-(triazol-1-yl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
PubChem CID133117954
Molecular FormulaC13H22N6O
Molecular Weight278.36 g/mol
Exact Mass278.19
IUPAC Name(3aS,6aS)-5-methyl-N-[3-(triazol-1-yl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESCN1C[C@@H]2CNC[C@]2(C(=O)NCCCn2ccnn2)C1
InChIInChI=1S/C13H22N6O/c1-18-8-11-7-14-9-13(11,10-18)12(20)15-3-2-5-19-6-4-16-17-19/h4,6,11,14H,2-3,5,7-10H2,1H3,(H,15,20)/t11-,13-/m0/s1
InChIKeyAXLMXBDNJUHTTH-AAEUAGOBSA-N
XLogP-1.06
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,6aS)-5-methyl-N-[3-(triazol-1-yl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide with MolForge

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Related Compounds

3-pyrrolidin-3-yl-N-[3-(triazol-1-yl)propyl]propanamide
CID 113412815
2,2-dimethyl-N-[3-(triazol-1-yl)propyl]cyclopropane-1-carboxamide
CID 119073158
(3aS,6aR)-2-[3-(triazol-1-yl)propylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122009730
2-[1-[3-(triazol-1-yl)propylcarbamoyl]azetidin-3-yl]acetic acid
CID 113413120
(3aS,6aS)-5-benzyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 133113433
(3aR,6aR)-5-methyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 50948704
2-ethyl-N-[4-(triazol-1-yl)butyl]butanamide
CID 75453912
(3aS,6aS)-5-acetyl-N-(3-pyridin-3-yloxypropyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 133120548
4-amino-N-[3-(triazol-1-yl)propyl]cyclopent-2-ene-1-carboxamide
CID 113412805
1-(4-methoxyphenyl)-2,2-dimethyl-N-[3-(triazol-1-yl)propyl]cyclopropane-1-carboxamide
CID 118769650
(2S)-2-amino-N-[3-(triazol-1-yl)propyl]hexanamide
CID 107146486
1-[(1S,2S,4R)-2,4-dimethylcyclohexyl]-3-[3-(triazol-1-yl)propyl]urea
CID 99854064

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-methyl-N-[3-(triazol-1-yl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aS,6aS)-5-methyl-N-[3-(triazol-1-yl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (CID 133117954) is (3aS,6aS)-5-methyl-N-[3-(triazol-1-yl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aS,6aS)-5-methyl-N-[3-(triazol-1-yl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aS,6aS)-5-methyl-N-[3-(triazol-1-yl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is CN1C[C@@H]2CNC[C@]2(C(=O)NCCCn2ccnn2)C1.
What is the InChIKey of (3aS,6aS)-5-methyl-N-[3-(triazol-1-yl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is AXLMXBDNJUHTTH-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H22N6O/c1-18-8-11-7-14-9-13(11,10-18)12(20)15-3-2-5-19-6-4-16-17-19/h4,6,11,14H,2-3,5,7-10H2,1H3,(H,15,20)/t11-,13-/m0/s1.
What are the key properties of (3aS,6aS)-5-methyl-N-[3-(triazol-1-yl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
(3aS,6aS)-5-methyl-N-[3-(triazol-1-yl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 278.36 g/mol, XLogP of -1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-methyl-N-[3-(triazol-1-yl)propyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 133117954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).