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

C22H35N5O2 — CID 125242854

IUPAC(3aS,8aR)-N-(cyclopropylmethyl)-5-(2-methylpropanoyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
SMILESCC(C)C(=O)N1CCC[C@]2(C(=O)NCC3CC3)CN(Cc3cnn(C)c3)C[C@H]2C1
InChIInChI=1S/C22H35N5O2/c1-16(2)20(28)27-8-4-7-22(21(29)23-9-17-5-6-17)15-26(13-19(22)14-27)12-18-10-24-25(3)11-18/h10-11,16-17,19H,4-9,12-15H2,1-3H3,(H,23,29)/t19-,22-/m0/s1
InChIKeyCFDJZOHQMRNMDP-UGKGYDQZSA-N
MW401.56 g/mol
LogP1.64
Rot. Bonds6

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

(3aS,8aR)-N-(cyclopropylmethyl)-5-(2-methylpropanoyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide (PubChem CID 125242854) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is (3aS,8aR)-N-(cyclopropylmethyl)-5-(2-methylpropanoyl)-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(3aS,8aR)-N-(cyclopropylmethyl)-5-(2-methylpropanoyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
PubChem CID125242854
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Name(3aS,8aR)-N-(cyclopropylmethyl)-5-(2-methylpropanoyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
SMILESCC(C)C(=O)N1CCC[C@]2(C(=O)NCC3CC3)CN(Cc3cnn(C)c3)C[C@H]2C1
InChIInChI=1S/C22H35N5O2/c1-16(2)20(28)27-8-4-7-22(21(29)23-9-17-5-6-17)15-26(13-19(22)14-27)12-18-10-24-25(3)11-18/h10-11,16-17,19H,4-9,12-15H2,1-3H3,(H,23,29)/t19-,22-/m0/s1
InChIKeyCFDJZOHQMRNMDP-UGKGYDQZSA-N
XLogP1.64
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,8aR)-N-(cyclopropylmethyl)-5-(2-methylpropanoyl)-2-[(1-methylpyrazol-4-yl)methyl]-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 (3aS,8aR)-N-(cyclopropylmethyl)-5-(2-methylpropanoyl)-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 (3aS,8aR)-N-(cyclopropylmethyl)-5-(2-methylpropanoyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide (CID 125242854) is (3aS,8aR)-N-(cyclopropylmethyl)-5-(2-methylpropanoyl)-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 (3aS,8aR)-N-(cyclopropylmethyl)-5-(2-methylpropanoyl)-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 (3aS,8aR)-N-(cyclopropylmethyl)-5-(2-methylpropanoyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide is CC(C)C(=O)N1CCC[C@]2(C(=O)NCC3CC3)CN(Cc3cnn(C)c3)C[C@H]2C1.
What is the InChIKey of (3aS,8aR)-N-(cyclopropylmethyl)-5-(2-methylpropanoyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?
The InChIKey is CFDJZOHQMRNMDP-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-16(2)20(28)27-8-4-7-22(21(29)23-9-17-5-6-17)15-26(13-19(22)14-27)12-18-10-24-25(3)11-18/h10-11,16-17,19H,4-9,12-15H2,1-3H3,(H,23,29)/t19-,22-/m0/s1.
What are the key properties of (3aS,8aR)-N-(cyclopropylmethyl)-5-(2-methylpropanoyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?
(3aS,8aR)-N-(cyclopropylmethyl)-5-(2-methylpropanoyl)-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 401.56 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aR)-N-(cyclopropylmethyl)-5-(2-methylpropanoyl)-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 125242854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).