2-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-[(4-methylphenyl)methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one

C25H38N4O3 — CID 75111960

IUPAC2-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-[(4-methylphenyl)methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCOCC1CCCN1C(=O)CCC1CNC(=O)C2C(CCN2Cc2ccc(C)cc2)N1C
InChIInChI=1S/C25H38N4O3/c1-18-6-8-19(9-7-18)16-28-14-12-22-24(28)25(31)26-15-20(27(22)2)10-11-23(30)29-13-4-5-21(29)17-32-3/h6-9,20-22,24H,4-5,10-17H2,1-3H3,(H,26,31)
InChIKeyOZBUNSUIKHJBKP-UHFFFAOYSA-N
MW442.60 g/mol
LogP1.79
Rot. Bonds7

About 2-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-[(4-methylphenyl)methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one

2-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-[(4-methylphenyl)methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (PubChem CID 75111960) has the molecular formula C25H38N4O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is 2-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-[(4-methylphenyl)methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name2-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-[(4-methylphenyl)methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
PubChem CID75111960
Molecular FormulaC25H38N4O3
Molecular Weight442.60 g/mol
Exact Mass442.29
IUPAC Name2-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-[(4-methylphenyl)methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCOCC1CCCN1C(=O)CCC1CNC(=O)C2C(CCN2Cc2ccc(C)cc2)N1C
InChIInChI=1S/C25H38N4O3/c1-18-6-8-19(9-7-18)16-28-14-12-22-24(28)25(31)26-15-20(27(22)2)10-11-23(30)29-13-4-5-21(29)17-32-3/h6-9,20-22,24H,4-5,10-17H2,1-3H3,(H,26,31)
InChIKeyOZBUNSUIKHJBKP-UHFFFAOYSA-N
XLogP1.79
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-[(4-methylphenyl)methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one with MolForge

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Related Compounds

(2S,5aS,8aR)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-(pyridin-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360800
methyl 3-[(2S,5aS,8aS)-1-methyl-6-[(4-methylphenyl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate
CID 163154014
(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
(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
(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
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
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,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
(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,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
(2S,5aS,8aS)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-methyl-6-[(4-methylsulfonylphenyl)methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 162823392
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-[(4-methylphenyl)methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The IUPAC name of 2-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-[(4-methylphenyl)methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (CID 75111960) is 2-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-[(4-methylphenyl)methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one.
What is the SMILES notation for 2-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-[(4-methylphenyl)methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for 2-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-[(4-methylphenyl)methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is COCC1CCCN1C(=O)CCC1CNC(=O)C2C(CCN2Cc2ccc(C)cc2)N1C.
What is the InChIKey of 2-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-[(4-methylphenyl)methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is OZBUNSUIKHJBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O3/c1-18-6-8-19(9-7-18)16-28-14-12-22-24(28)25(31)26-15-20(27(22)2)10-11-23(30)29-13-4-5-21(29)17-32-3/h6-9,20-22,24H,4-5,10-17H2,1-3H3,(H,26,31).
What are the key properties of 2-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-[(4-methylphenyl)methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
2-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-[(4-methylphenyl)methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 442.60 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-[(4-methylphenyl)methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 75111960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).