(3aR,8aR)-N,N-dimethyl-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide

C20H25N7O2 — CID 97378854

IUPAC(3aR,8aR)-N,N-dimethyl-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
SMILESCN(C)C(=O)[C@]12CCCN(C(=O)c3cnccn3)C[C@H]1CN(c1ncccn1)C2
InChIInChI=1S/C20H25N7O2/c1-25(2)18(29)20-5-3-10-26(17(28)16-11-21-8-9-22-16)12-15(20)13-27(14-20)19-23-6-4-7-24-19/h4,6-9,11,15H,3,5,10,12-14H2,1-2H3/t15-,20-/m0/s1
InChIKeySOZMOMROUZWILC-YWZLYKJASA-N
MW395.47 g/mol
LogP0.71
Rot. Bonds3

About (3aR,8aR)-N,N-dimethyl-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide

(3aR,8aR)-N,N-dimethyl-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide (PubChem CID 97378854) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is (3aR,8aR)-N,N-dimethyl-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide.

Molecular Properties

Compound Name(3aR,8aR)-N,N-dimethyl-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
PubChem CID97378854
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name(3aR,8aR)-N,N-dimethyl-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
SMILESCN(C)C(=O)[C@]12CCCN(C(=O)c3cnccn3)C[C@H]1CN(c1ncccn1)C2
InChIInChI=1S/C20H25N7O2/c1-25(2)18(29)20-5-3-10-26(17(28)16-11-21-8-9-22-16)12-15(20)13-27(14-20)19-23-6-4-7-24-19/h4,6-9,11,15H,3,5,10,12-14H2,1-2H3/t15-,20-/m0/s1
InChIKeySOZMOMROUZWILC-YWZLYKJASA-N
XLogP0.71
TPSA95.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aR,8aR)-N,N-dimethyl-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-N,N-dimethyl-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?
The IUPAC name of (3aR,8aR)-N,N-dimethyl-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide (CID 97378854) is (3aR,8aR)-N,N-dimethyl-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide.
What is the SMILES notation for (3aR,8aR)-N,N-dimethyl-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?
The canonical SMILES for (3aR,8aR)-N,N-dimethyl-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide is CN(C)C(=O)[C@]12CCCN(C(=O)c3cnccn3)C[C@H]1CN(c1ncccn1)C2.
What is the InChIKey of (3aR,8aR)-N,N-dimethyl-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?
The InChIKey is SOZMOMROUZWILC-YWZLYKJASA-N. The full InChI is InChI=1S/C20H25N7O2/c1-25(2)18(29)20-5-3-10-26(17(28)16-11-21-8-9-22-16)12-15(20)13-27(14-20)19-23-6-4-7-24-19/h4,6-9,11,15H,3,5,10,12-14H2,1-2H3/t15-,20-/m0/s1.
What are the key properties of (3aR,8aR)-N,N-dimethyl-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?
(3aR,8aR)-N,N-dimethyl-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide has a molecular weight of 395.47 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-N,N-dimethyl-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide is sourced from PubChem (CID 97378854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).