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

C19H32N6O2 — CID 45361105

IUPAC3-[(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-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](CCN2Cc2ncc[nH]2)N1C
InChIInChI=1S/C19H32N6O2/c1-4-24(5-2)17(26)7-6-14-12-22-19(27)18-15(23(14)3)8-11-25(18)13-16-20-9-10-21-16/h9-10,14-15,18H,4-8,11-13H2,1-3H3,(H,20,21)(H,22,27)/t14-,15+,18-/m0/s1
InChIKeyAHWWIFZPPBJEAQ-DAYGRLMNSA-N
MW376.51 g/mol
LogP0.43
Rot. Bonds7

About 3-[(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-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-(1H-imidazol-2-ylmethyl)-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 45361105) has the molecular formula C19H32N6O2 and a molecular weight of 376.51 g/mol. Its IUPAC name is 3-[(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-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-(1H-imidazol-2-ylmethyl)-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 CID45361105
Molecular FormulaC19H32N6O2
Molecular Weight376.51 g/mol
Exact Mass376.26
IUPAC Name3-[(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-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](CCN2Cc2ncc[nH]2)N1C
InChIInChI=1S/C19H32N6O2/c1-4-24(5-2)17(26)7-6-14-12-22-19(27)18-15(23(14)3)8-11-25(18)13-16-20-9-10-21-16/h9-10,14-15,18H,4-8,11-13H2,1-3H3,(H,20,21)(H,22,27)/t14-,15+,18-/m0/s1
InChIKeyAHWWIFZPPBJEAQ-DAYGRLMNSA-N
XLogP0.43
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-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-(1H-imidazol-2-ylmethyl)-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-(1H-imidazol-2-ylmethyl)-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 45361105) is 3-[(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-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-(1H-imidazol-2-ylmethyl)-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-(1H-imidazol-2-ylmethyl)-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](CCN2Cc2ncc[nH]2)N1C.
What is the InChIKey of 3-[(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-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 AHWWIFZPPBJEAQ-DAYGRLMNSA-N. The full InChI is InChI=1S/C19H32N6O2/c1-4-24(5-2)17(26)7-6-14-12-22-19(27)18-15(23(14)3)8-11-25(18)13-16-20-9-10-21-16/h9-10,14-15,18H,4-8,11-13H2,1-3H3,(H,20,21)(H,22,27)/t14-,15+,18-/m0/s1.
What are the key properties of 3-[(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-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-(1H-imidazol-2-ylmethyl)-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 376.51 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-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 45361105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).