(2S,5aS,8aR)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one

C15H26N4O3 — CID 45361072

IUPAC(2S,5aS,8aR)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCN1[C@@H](CCC(=O)N2CCOCC2)CNC(=O)[C@H]2NCC[C@H]21
InChIInChI=1S/C15H26N4O3/c1-18-11(2-3-13(20)19-6-8-22-9-7-19)10-17-15(21)14-12(18)4-5-16-14/h11-12,14,16H,2-10H2,1H3,(H,17,21)/t11-,12+,14-/m0/s1
InChIKeyWGCPPYSDOKTWHG-SCRDCRAPSA-N
MW310.40 g/mol
LogP-1.21
Rot. Bonds3

About (2S,5aS,8aR)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one

(2S,5aS,8aR)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one (PubChem CID 45361072) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is (2S,5aS,8aR)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name(2S,5aS,8aR)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one
PubChem CID45361072
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC Name(2S,5aS,8aR)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCN1[C@@H](CCC(=O)N2CCOCC2)CNC(=O)[C@H]2NCC[C@H]21
InChIInChI=1S/C15H26N4O3/c1-18-11(2-3-13(20)19-6-8-22-9-7-19)10-17-15(21)14-12(18)4-5-16-14/h11-12,14,16H,2-10H2,1H3,(H,17,21)/t11-,12+,14-/m0/s1
InChIKeyWGCPPYSDOKTWHG-SCRDCRAPSA-N
XLogP-1.21
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,5aS,8aR)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-2,3,4,5a,6,7,8,8a-octahydropyrrolo[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-(oxan-4-yl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361173
(2S,5aS,8aR)-1-methyl-6-(1-methylpiperidin-4-yl)-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 45361074
(2S,5aS,8aR)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-6-(oxan-4-yl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361075
(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-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 45361086
(2S,5aS,8aR)-6-cyclohexyl-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 45361090
3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide
CID 45361094
(2S,5aS,8aR)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-6-(oxan-4-yl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361140
(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-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 45361145
N-(2-Methoxyethyl)-5-oxo-1-(piperidin-4-YL)pyrrolidine-2-carboxamide
CID 86820482
(2S,4S)-4-amino-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide
CID 56707334
3-[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-N-methylpropanamide
CID 120963348
(2S,5aS,8aR)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361087

Frequently Asked Questions

What is the IUPAC name of (2S,5aS,8aR)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one?
The IUPAC name of (2S,5aS,8aR)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one (CID 45361072) is (2S,5aS,8aR)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one.
What is the SMILES notation for (2S,5aS,8aR)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for (2S,5aS,8aR)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one is CN1[C@@H](CCC(=O)N2CCOCC2)CNC(=O)[C@H]2NCC[C@H]21.
What is the InChIKey of (2S,5aS,8aR)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is WGCPPYSDOKTWHG-SCRDCRAPSA-N. The full InChI is InChI=1S/C15H26N4O3/c1-18-11(2-3-13(20)19-6-8-22-9-7-19)10-17-15(21)14-12(18)4-5-16-14/h11-12,14,16H,2-10H2,1H3,(H,17,21)/t11-,12+,14-/m0/s1.
What are the key properties of (2S,5aS,8aR)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one?
(2S,5aS,8aR)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 310.40 g/mol, XLogP of -1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5aS,8aR)-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 45361072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).