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

C22H27N7O2 — CID 97378896

IUPAC(3aR,8aR)-N-(cyclopropylmethyl)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
SMILESO=C(c1cnccn1)N1CCC[C@]2(C(=O)NCC3CC3)CN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C22H27N7O2/c30-19(18-12-23-8-9-24-18)28-10-1-5-22(20(31)27-11-16-3-4-16)15-29(14-17(22)13-28)21-25-6-2-7-26-21/h2,6-9,12,16-17H,1,3-5,10-11,13-15H2,(H,27,31)/t17-,22-/m0/s1
InChIKeyUUDCRZQIVPXQJA-JTSKRJEESA-N
MW421.51 g/mol
LogP1.15
Rot. Bonds5

About (3aR,8aR)-N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 97378896) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is (3aR,8aR)-N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
PubChem CID97378896
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name(3aR,8aR)-N-(cyclopropylmethyl)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
SMILESO=C(c1cnccn1)N1CCC[C@]2(C(=O)NCC3CC3)CN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C22H27N7O2/c30-19(18-12-23-8-9-24-18)28-10-1-5-22(20(31)27-11-16-3-4-16)15-29(14-17(22)13-28)21-25-6-2-7-26-21/h2,6-9,12,16-17H,1,3-5,10-11,13-15H2,(H,27,31)/t17-,22-/m0/s1
InChIKeyUUDCRZQIVPXQJA-JTSKRJEESA-N
XLogP1.15
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,8aR)-N-(cyclopropylmethyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide (CID 97378896) is (3aR,8aR)-N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide is O=C(c1cnccn1)N1CCC[C@]2(C(=O)NCC3CC3)CN(c3ncccn3)C[C@@H]2C1.
What is the InChIKey of (3aR,8aR)-N-(cyclopropylmethyl)-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 UUDCRZQIVPXQJA-JTSKRJEESA-N. The full InChI is InChI=1S/C22H27N7O2/c30-19(18-12-23-8-9-24-18)28-10-1-5-22(20(31)27-11-16-3-4-16)15-29(14-17(22)13-28)21-25-6-2-7-26-21/h2,6-9,12,16-17H,1,3-5,10-11,13-15H2,(H,27,31)/t17-,22-/m0/s1.
What are the key properties of (3aR,8aR)-N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 421.51 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-N-(cyclopropylmethyl)-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 97378896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).