3-[(2S,5aS,8aR)-6-cyclohexyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide

C21H38N4O2 — CID 45361114

IUPAC3-[(2S,5aS,8aR)-6-cyclohexyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2C2CCCCC2)N1C
InChIInChI=1S/C21H38N4O2/c1-4-24(5-2)19(26)12-11-17-15-22-21(27)20-18(23(17)3)13-14-25(20)16-9-7-6-8-10-16/h16-18,20H,4-15H2,1-3H3,(H,22,27)/t17-,18+,20-/m0/s1
InChIKeyJFCSGLDCVXAZCF-NSHGMRRFSA-N
MW378.56 g/mol
LogP1.84
Rot. Bonds6

About 3-[(2S,5aS,8aR)-6-cyclohexyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide

3-[(2S,5aS,8aR)-6-cyclohexyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide (PubChem CID 45361114) has the molecular formula C21H38N4O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 3-[(2S,5aS,8aR)-6-cyclohexyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-[(2S,5aS,8aR)-6-cyclohexyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide
PubChem CID45361114
Molecular FormulaC21H38N4O2
Molecular Weight378.56 g/mol
Exact Mass378.30
IUPAC Name3-[(2S,5aS,8aR)-6-cyclohexyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2C2CCCCC2)N1C
InChIInChI=1S/C21H38N4O2/c1-4-24(5-2)19(26)12-11-17-15-22-21(27)20-18(23(17)3)13-14-25(20)16-9-7-6-8-10-16/h16-18,20H,4-15H2,1-3H3,(H,22,27)/t17-,18+,20-/m0/s1
InChIKeyJFCSGLDCVXAZCF-NSHGMRRFSA-N
XLogP1.84
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(2S,5aS,8aR)-6-cyclohexyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide 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 3-[(2S,5aS,8aR)-6-cyclohexyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide?
The IUPAC name of 3-[(2S,5aS,8aR)-6-cyclohexyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide (CID 45361114) is 3-[(2S,5aS,8aR)-6-cyclohexyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide.
What is the SMILES notation for 3-[(2S,5aS,8aR)-6-cyclohexyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide?
The canonical SMILES for 3-[(2S,5aS,8aR)-6-cyclohexyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide is CCN(CC)C(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2C2CCCCC2)N1C.
What is the InChIKey of 3-[(2S,5aS,8aR)-6-cyclohexyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide?
The InChIKey is JFCSGLDCVXAZCF-NSHGMRRFSA-N. The full InChI is InChI=1S/C21H38N4O2/c1-4-24(5-2)19(26)12-11-17-15-22-21(27)20-18(23(17)3)13-14-25(20)16-9-7-6-8-10-16/h16-18,20H,4-15H2,1-3H3,(H,22,27)/t17-,18+,20-/m0/s1.
What are the key properties of 3-[(2S,5aS,8aR)-6-cyclohexyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide?
3-[(2S,5aS,8aR)-6-cyclohexyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide has a molecular weight of 378.56 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5aS,8aR)-6-cyclohexyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide is sourced from PubChem (CID 45361114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).