[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone

C16H20N6O — CID 131686175

IUPAC[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone
SMILESCn1cnc(C(=O)N2CC[C@H]3CN(Cc4cccnc4)C[C@H]32)n1
InChIInChI=1S/C16H20N6O/c1-20-11-18-15(19-20)16(23)22-6-4-13-9-21(10-14(13)22)8-12-3-2-5-17-7-12/h2-3,5,7,11,13-14H,4,6,8-10H2,1H3/t13-,14+/m0/s1
InChIKeyFBGGBESGUBWLAQ-UONOGXRCSA-N
MW312.38 g/mol
LogP0.56
Rot. Bonds3

About [(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone

[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone (PubChem CID 131686175) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is [(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone
PubChem CID131686175
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone
SMILESCn1cnc(C(=O)N2CC[C@H]3CN(Cc4cccnc4)C[C@H]32)n1
InChIInChI=1S/C16H20N6O/c1-20-11-18-15(19-20)16(23)22-6-4-13-9-21(10-14(13)22)8-12-3-2-5-17-7-12/h2-3,5,7,11,13-14H,4,6,8-10H2,1H3/t13-,14+/m0/s1
InChIKeyFBGGBESGUBWLAQ-UONOGXRCSA-N
XLogP0.56
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1-methyl-1,2,4-triazol-3-yl)-[3-(pyridin-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 131684289
[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]-(1-fluorocyclopropyl)methanone
CID 131685837
[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(3-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 131696950
(1-methyl-1,2,4-triazol-3-yl)-[9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 131686812
(1-methyl-1,2,4-triazol-3-yl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 131679834
1-[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 131691918
[(4R,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 98895190
3-[[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]pyridine
CID 91916522
[(4S,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(cyclopenten-1-yl)methanone
CID 97421704
(4aS,8aR)-1-[3-(dimethylamino)propyl]-6-(pyridin-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133116816
[(3aR,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 97452906
1-[(4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-ethoxyethanone
CID 133141405

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone?
The IUPAC name of [(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone (CID 131686175) is [(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for [(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone is Cn1cnc(C(=O)N2CC[C@H]3CN(Cc4cccnc4)C[C@H]32)n1.
What is the InChIKey of [(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone?
The InChIKey is FBGGBESGUBWLAQ-UONOGXRCSA-N. The full InChI is InChI=1S/C16H20N6O/c1-20-11-18-15(19-20)16(23)22-6-4-13-9-21(10-14(13)22)8-12-3-2-5-17-7-12/h2-3,5,7,11,13-14H,4,6,8-10H2,1H3/t13-,14+/m0/s1.
What are the key properties of [(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone?
[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone has a molecular weight of 312.38 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 131686175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).