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

C21H33N5O2 — CID 124824182

IUPAC(3aS,8aS)-5-(3,3-dimethylbutanoyl)-N,N-dimethyl-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)CC(C)(C)C)C[C@@H]1CN(c1ncccn1)C2
InChIInChI=1S/C21H33N5O2/c1-20(2,3)12-17(27)25-11-6-8-21(18(28)24(4)5)15-26(14-16(21)13-25)19-22-9-7-10-23-19/h7,9-10,16H,6,8,11-15H2,1-5H3/t16-,21-/m1/s1
InChIKeyDYBJFCHXCYUGKT-IIBYNOLFSA-N
MW387.53 g/mol
LogP2.05
Rot. Bonds3

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

(3aS,8aS)-5-(3,3-dimethylbutanoyl)-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide (PubChem CID 124824182) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is (3aS,8aS)-5-(3,3-dimethylbutanoyl)-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide.

Molecular Properties

Compound Name(3aS,8aS)-5-(3,3-dimethylbutanoyl)-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
PubChem CID124824182
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name(3aS,8aS)-5-(3,3-dimethylbutanoyl)-N,N-dimethyl-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)CC(C)(C)C)C[C@@H]1CN(c1ncccn1)C2
InChIInChI=1S/C21H33N5O2/c1-20(2,3)12-17(27)25-11-6-8-21(18(28)24(4)5)15-26(14-16(21)13-25)19-22-9-7-10-23-19/h7,9-10,16H,6,8,11-15H2,1-5H3/t16-,21-/m1/s1
InChIKeyDYBJFCHXCYUGKT-IIBYNOLFSA-N
XLogP2.05
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,8aS)-5-(3,3-dimethylbutanoyl)-N,N-dimethyl-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

Related Compounds

(3aS,8aS)-5-N,5-N,8a-N,8a-N-tetramethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide
CID 125218705
(3aS,8aS)-5-(cyclohexanecarbonyl)-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 124805109
(3aR,8aR)-N,N-dimethyl-5-(pyridine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
CID 171695125
(3aS,8aR)-N,N-dimethyl-5-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 97378851
(3aS,8aR)-N,N-dimethyl-5-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 97378843
(3aS,8aR)-5-[(4-methoxyphenyl)methyl]-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 97378848
(3aR,8aR)-N,N-dimethyl-2-pyridin-2-yl-5-(pyrrolidine-1-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
CID 155835921
(3aS,8aS)-5-ethylsulfonyl-N,N-dimethyl-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 124809665
ethyl (3aR,8aR)-5-(pyridine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378807
ethyl (3aR,8aS)-5-[2-(1-methylpyrazol-3-yl)acetyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
CID 171673301
ethyl (3aS,8aS)-5-(furan-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 124826156
(3aS,8aS)-N-(cyclopropylmethyl)-2,5-di(pyrimidin-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 171673150

Frequently Asked Questions

What is the IUPAC name of (3aS,8aS)-5-(3,3-dimethylbutanoyl)-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?
The IUPAC name of (3aS,8aS)-5-(3,3-dimethylbutanoyl)-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide (CID 124824182) is (3aS,8aS)-5-(3,3-dimethylbutanoyl)-N,N-dimethyl-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 (3aS,8aS)-5-(3,3-dimethylbutanoyl)-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?
The canonical SMILES for (3aS,8aS)-5-(3,3-dimethylbutanoyl)-N,N-dimethyl-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)CC(C)(C)C)C[C@@H]1CN(c1ncccn1)C2.
What is the InChIKey of (3aS,8aS)-5-(3,3-dimethylbutanoyl)-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?
The InChIKey is DYBJFCHXCYUGKT-IIBYNOLFSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-20(2,3)12-17(27)25-11-6-8-21(18(28)24(4)5)15-26(14-16(21)13-25)19-22-9-7-10-23-19/h7,9-10,16H,6,8,11-15H2,1-5H3/t16-,21-/m1/s1.
What are the key properties of (3aS,8aS)-5-(3,3-dimethylbutanoyl)-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?
(3aS,8aS)-5-(3,3-dimethylbutanoyl)-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide has a molecular weight of 387.53 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aS)-5-(3,3-dimethylbutanoyl)-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide is sourced from PubChem (CID 124824182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).