(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

C20H29N7O — CID 97378843

IUPAC(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
SMILESCN(C)C(=O)[C@]12CCCN(Cc3cnn(C)c3)C[C@H]1CN(c1ncccn1)C2
InChIInChI=1S/C20H29N7O/c1-24(2)18(28)20-6-4-9-26(12-16-10-23-25(3)11-16)13-17(20)14-27(15-20)19-21-7-5-8-22-19/h5,7-8,10-11,17H,4,6,9,12-15H2,1-3H3/t17-,20-/m0/s1
InChIKeyURBFGEYPYNITFY-PXNSSMCTSA-N
MW383.50 g/mol
LogP1.02
Rot. Bonds4

About (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

(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 (PubChem CID 97378843) has the molecular formula C20H29N7O and a molecular weight of 383.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97378843
Molecular FormulaC20H29N7O
Molecular Weight383.50 g/mol
Exact Mass383.24
IUPAC Name(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
SMILESCN(C)C(=O)[C@]12CCCN(Cc3cnn(C)c3)C[C@H]1CN(c1ncccn1)C2
InChIInChI=1S/C20H29N7O/c1-24(2)18(28)20-6-4-9-26(12-16-10-23-25(3)11-16)13-17(20)14-27(15-20)19-21-7-5-8-22-19/h5,7-8,10-11,17H,4,6,9,12-15H2,1-3H3/t17-,20-/m0/s1
InChIKeyURBFGEYPYNITFY-PXNSSMCTSA-N
XLogP1.02
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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)-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-[(1-methylpyrazol-4-yl)methyl]-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 97403969
(3aS,8aR)-5-[(4-fluorophenyl)methyl]-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 97416039
(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
(3aR,8aR)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155825438
(3aR,8aR)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-5-(2-phenylacetyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 97410031
(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
(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
(3R)-N,N,3-trimethyl-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 95815538
(3S)-N,N,3-trimethyl-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 95815537
ethyl (3aS,8aR)-2-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378796

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)C(=O)[C@]12CCCN(Cc3cnn(C)c3)C[C@H]1CN(c1ncccn1)C2.
What is the InChIKey of (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?
The InChIKey is URBFGEYPYNITFY-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H29N7O/c1-24(2)18(28)20-6-4-9-26(12-16-10-23-25(3)11-16)13-17(20)14-27(15-20)19-21-7-5-8-22-19/h5,7-8,10-11,17H,4,6,9,12-15H2,1-3H3/t17-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 383.50 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97378843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).