(3aS,7aR)-5-methyl-2-(1-phenyltriazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

C18H21N5O3 — CID 70737728

IUPAC(3aS,7aR)-5-methyl-2-(1-phenyltriazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(C(=O)c3cn(-c4ccccc4)nn3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H21N5O3/c1-21-8-7-13-9-22(12-18(13,11-21)17(25)26)16(24)15-10-23(20-19-15)14-5-3-2-4-6-14/h2-6,10,13H,7-9,11-12H2,1H3,(H,25,26)/t13-,18-/m0/s1
InChIKeyUVDMRWZKIKOJJE-UGSOOPFHSA-N
MW355.40 g/mol
LogP0.75
Rot. Bonds3

About (3aS,7aR)-5-methyl-2-(1-phenyltriazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

(3aS,7aR)-5-methyl-2-(1-phenyltriazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (PubChem CID 70737728) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is (3aS,7aR)-5-methyl-2-(1-phenyltriazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aR)-5-methyl-2-(1-phenyltriazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
PubChem CID70737728
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name(3aS,7aR)-5-methyl-2-(1-phenyltriazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(C(=O)c3cn(-c4ccccc4)nn3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H21N5O3/c1-21-8-7-13-9-22(12-18(13,11-21)17(25)26)16(24)15-10-23(20-19-15)14-5-3-2-4-6-14/h2-6,10,13H,7-9,11-12H2,1H3,(H,25,26)/t13-,18-/m0/s1
InChIKeyUVDMRWZKIKOJJE-UGSOOPFHSA-N
XLogP0.75
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-methyl-2-(1-phenyltriazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The IUPAC name of (3aS,7aR)-5-methyl-2-(1-phenyltriazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (CID 70737728) is (3aS,7aR)-5-methyl-2-(1-phenyltriazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.
What is the SMILES notation for (3aS,7aR)-5-methyl-2-(1-phenyltriazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The canonical SMILES for (3aS,7aR)-5-methyl-2-(1-phenyltriazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is CN1CC[C@H]2CN(C(=O)c3cn(-c4ccccc4)nn3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aR)-5-methyl-2-(1-phenyltriazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The InChIKey is UVDMRWZKIKOJJE-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-21-8-7-13-9-22(12-18(13,11-21)17(25)26)16(24)15-10-23(20-19-15)14-5-3-2-4-6-14/h2-6,10,13H,7-9,11-12H2,1H3,(H,25,26)/t13-,18-/m0/s1.
What are the key properties of (3aS,7aR)-5-methyl-2-(1-phenyltriazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
(3aS,7aR)-5-methyl-2-(1-phenyltriazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid has a molecular weight of 355.40 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-methyl-2-(1-phenyltriazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is sourced from PubChem (CID 70737728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).