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

C21H33N5O2 — CID 97403980

IUPAC(3aR,8aR)-5-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
SMILESCN(C)C(=O)[C@]12CCCN(C(=O)C3CCC3)C[C@H]1CN(Cc1cnn(C)c1)C2
InChIInChI=1S/C21H33N5O2/c1-23(2)20(28)21-8-5-9-26(19(27)17-6-4-7-17)14-18(21)13-25(15-21)12-16-10-22-24(3)11-16/h10-11,17-18H,4-9,12-15H2,1-3H3/t18-,21+/m1/s1
InChIKeyMCZXAUXEPYFLOL-NQIIRXRSSA-N
MW387.53 g/mol
LogP1.35
Rot. Bonds4

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

(3aR,8aR)-5-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide (PubChem CID 97403980) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is (3aR,8aR)-5-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide.

Molecular Properties

Compound Name(3aR,8aR)-5-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
PubChem CID97403980
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name(3aR,8aR)-5-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
SMILESCN(C)C(=O)[C@]12CCCN(C(=O)C3CCC3)C[C@H]1CN(Cc1cnn(C)c1)C2
InChIInChI=1S/C21H33N5O2/c1-23(2)20(28)21-8-5-9-26(19(27)17-6-4-7-17)14-18(21)13-25(15-21)12-16-10-22-24(3)11-16/h10-11,17-18H,4-9,12-15H2,1-3H3/t18-,21+/m1/s1
InChIKeyMCZXAUXEPYFLOL-NQIIRXRSSA-N
XLogP1.35
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,8aR)-5-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-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)-5-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?
The IUPAC name of (3aR,8aR)-5-(cyclobutanecarbonyl)-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 97403980) is (3aR,8aR)-5-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide.
What is the SMILES notation for (3aR,8aR)-5-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?
The canonical SMILES for (3aR,8aR)-5-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide is CN(C)C(=O)[C@]12CCCN(C(=O)C3CCC3)C[C@H]1CN(Cc1cnn(C)c1)C2.
What is the InChIKey of (3aR,8aR)-5-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?
The InChIKey is MCZXAUXEPYFLOL-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-23(2)20(28)21-8-5-9-26(19(27)17-6-4-7-17)14-18(21)13-25(15-21)12-16-10-22-24(3)11-16/h10-11,17-18H,4-9,12-15H2,1-3H3/t18-,21+/m1/s1.
What are the key properties of (3aR,8aR)-5-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?
(3aR,8aR)-5-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-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 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-5-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide is sourced from PubChem (CID 97403980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).