[(3aR,7aR)-1-(3,6-dimethylpyrazin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone

C22H25N7O — CID 140857031

IUPAC[(3aR,7aR)-1-(3,6-dimethylpyrazin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1cnc(C)c(N2CC[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)n1
InChIInChI=1S/C22H25N7O/c1-15-13-23-16(2)21(26-15)28-12-8-17-7-11-27(14-20(17)28)22(30)18-5-3-4-6-19(18)29-24-9-10-25-29/h3-6,9-10,13,17,20H,7-8,11-12,14H2,1-2H3/t17-,20-/m0/s1
InChIKeyMEPQDTBMMQJUNL-PXNSSMCTSA-N
MW403.49 g/mol
LogP2.42
Rot. Bonds3

About [(3aR,7aR)-1-(3,6-dimethylpyrazin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone

[(3aR,7aR)-1-(3,6-dimethylpyrazin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 140857031) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is [(3aR,7aR)-1-(3,6-dimethylpyrazin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,7aR)-1-(3,6-dimethylpyrazin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID140857031
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name[(3aR,7aR)-1-(3,6-dimethylpyrazin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1cnc(C)c(N2CC[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)n1
InChIInChI=1S/C22H25N7O/c1-15-13-23-16(2)21(26-15)28-12-8-17-7-11-27(14-20(17)28)22(30)18-5-3-4-6-19(18)29-24-9-10-25-29/h3-6,9-10,13,17,20H,7-8,11-12,14H2,1-2H3/t17-,20-/m0/s1
InChIKeyMEPQDTBMMQJUNL-PXNSSMCTSA-N
XLogP2.42
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3aR,7aR)-1-(3,6-dimethylpyrazin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-1-(3,6-dimethylpyrazin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(3aR,7aR)-1-(3,6-dimethylpyrazin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 140857031) is [(3aR,7aR)-1-(3,6-dimethylpyrazin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(3aR,7aR)-1-(3,6-dimethylpyrazin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(3aR,7aR)-1-(3,6-dimethylpyrazin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone is Cc1cnc(C)c(N2CC[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)n1.
What is the InChIKey of [(3aR,7aR)-1-(3,6-dimethylpyrazin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is MEPQDTBMMQJUNL-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H25N7O/c1-15-13-23-16(2)21(26-15)28-12-8-17-7-11-27(14-20(17)28)22(30)18-5-3-4-6-19(18)29-24-9-10-25-29/h3-6,9-10,13,17,20H,7-8,11-12,14H2,1-2H3/t17-,20-/m0/s1.
What are the key properties of [(3aR,7aR)-1-(3,6-dimethylpyrazin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(3aR,7aR)-1-(3,6-dimethylpyrazin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 403.49 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-1-(3,6-dimethylpyrazin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 140857031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).