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

C22H34N4O2 — CID 75111879

IUPAC3-(6-benzyl-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)CCC1CNC(=O)C2C(CCN2Cc2ccccc2)N1C
InChIInChI=1S/C22H34N4O2/c1-4-25(5-2)20(27)12-11-18-15-23-22(28)21-19(24(18)3)13-14-26(21)16-17-9-7-6-8-10-17/h6-10,18-19,21H,4-5,11-16H2,1-3H3,(H,23,28)
InChIKeyYWVAUHGEMYJOOY-UHFFFAOYSA-N
MW386.54 g/mol
LogP1.71
Rot. Bonds7

About 3-(6-benzyl-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-(6-benzyl-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 75111879) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 3-(6-benzyl-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-(6-benzyl-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 CID75111879
Molecular FormulaC22H34N4O2
Molecular Weight386.54 g/mol
Exact Mass386.27
IUPAC Name3-(6-benzyl-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)CCC1CNC(=O)C2C(CCN2Cc2ccccc2)N1C
InChIInChI=1S/C22H34N4O2/c1-4-25(5-2)20(27)12-11-18-15-23-22(28)21-19(24(18)3)13-14-26(21)16-17-9-7-6-8-10-17/h6-10,18-19,21H,4-5,11-16H2,1-3H3,(H,23,28)
InChIKeyYWVAUHGEMYJOOY-UHFFFAOYSA-N
XLogP1.71
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(6-benzyl-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

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Related Compounds

3-[(2S,5aS,8aR)-6-[(4-hydroxyphenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide
CID 45360958
4-[[(2S,5aS,8aS)-1-methyl-5-oxo-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-6-yl]methyl]benzoic acid
CID 163139779
(2S,5aS,8aR)-1-methyl-6-[(4-methylphenyl)methyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360987
4-[[(2R,5aR,8aR)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-6-yl]methyl]benzoic acid
CID 162806976
(2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 162799051
3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-phenylpropanamide
CID 45361045
(2S,5aS,8aR)-6-[(4-fluorophenyl)methyl]-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360861
6-[(3-chlorophenyl)methyl]-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 75111919
(2S,5aS,8aS)-1-methyl-6-[(4-methylphenyl)methyl]-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 162796510
(2R,5aR,8aR)-6-[[4-(dimethylamino)phenyl]methyl]-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 163147073
(2S,5aS,8aR)-6-[(4-fluorophenyl)methyl]-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360784
4-[[(2S,5aS,8aR)-2-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-6-yl]methyl]benzoic acid
CID 45360924

Frequently Asked Questions

What is the IUPAC name of 3-(6-benzyl-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-(6-benzyl-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 75111879) is 3-(6-benzyl-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-(6-benzyl-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-(6-benzyl-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)CCC1CNC(=O)C2C(CCN2Cc2ccccc2)N1C.
What is the InChIKey of 3-(6-benzyl-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 YWVAUHGEMYJOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2/c1-4-25(5-2)20(27)12-11-18-15-23-22(28)21-19(24(18)3)13-14-26(21)16-17-9-7-6-8-10-17/h6-10,18-19,21H,4-5,11-16H2,1-3H3,(H,23,28).
What are the key properties of 3-(6-benzyl-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-(6-benzyl-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 386.54 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-benzyl-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 75111879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).