(2S,5aS,8aR)-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one

C18H32N4O2 — CID 45360870

IUPAC(2S,5aS,8aR)-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCC(C)N1CC[C@@H]2[C@H]1C(=O)NC[C@H](CCC(=O)N1CCCC1)N2C
InChIInChI=1S/C18H32N4O2/c1-13(2)22-11-8-15-17(22)18(24)19-12-14(20(15)3)6-7-16(23)21-9-4-5-10-21/h13-15,17H,4-12H2,1-3H3,(H,19,24)/t14-,15+,17-/m0/s1
InChIKeyLAASYKLWWXAWNN-UXLLHSPISA-N
MW336.48 g/mol
LogP0.67
Rot. Bonds4

About (2S,5aS,8aR)-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one

(2S,5aS,8aR)-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (PubChem CID 45360870) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is (2S,5aS,8aR)-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name(2S,5aS,8aR)-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
PubChem CID45360870
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Name(2S,5aS,8aR)-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCC(C)N1CC[C@@H]2[C@H]1C(=O)NC[C@H](CCC(=O)N1CCCC1)N2C
InChIInChI=1S/C18H32N4O2/c1-13(2)22-11-8-15-17(22)18(24)19-12-14(20(15)3)6-7-16(23)21-9-4-5-10-21/h13-15,17H,4-12H2,1-3H3,(H,19,24)/t14-,15+,17-/m0/s1
InChIKeyLAASYKLWWXAWNN-UXLLHSPISA-N
XLogP0.67
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,5aS,8aR)-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one with MolForge

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Launch Full Analysis

Related Compounds

(3R)-2-Oxo-3-[[(2S)-2-Pyrrolidinylcarbonyl]amino]-1-pyrrolidineacetamide
CID 44281634
N-[(3S)-1-(2-amino-2-oxoethyl)-2-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 44322196
H-Gly-Ala-Ala-Ala-Pro-Pro-NH2
CID 44563796
H-Gly-Ala-Ala-Pro-Pro-Gly-NH2
CID 44563797
H-Gly-Ala-Pro-Ala-Pro-Gly-NH2
CID 44563798
H-Gly-Pro-Ala-Ala-Pro-Gly-NH2
CID 44563942
octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 10397185
3-(N-prolylamine)-2-oxo-1-pyrrolidineacetamide
CID 129409
(2S,5aS,8aR)-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360857
(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-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 45360869
(2S,5aS,8aR)-6-cyclohexyl-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 45360873
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

Frequently Asked Questions

What is the IUPAC name of (2S,5aS,8aR)-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The IUPAC name of (2S,5aS,8aR)-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (CID 45360870) is (2S,5aS,8aR)-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one.
What is the SMILES notation for (2S,5aS,8aR)-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for (2S,5aS,8aR)-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is CC(C)N1CC[C@@H]2[C@H]1C(=O)NC[C@H](CCC(=O)N1CCCC1)N2C.
What is the InChIKey of (2S,5aS,8aR)-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is LAASYKLWWXAWNN-UXLLHSPISA-N. The full InChI is InChI=1S/C18H32N4O2/c1-13(2)22-11-8-15-17(22)18(24)19-12-14(20(15)3)6-7-16(23)21-9-4-5-10-21/h13-15,17H,4-12H2,1-3H3,(H,19,24)/t14-,15+,17-/m0/s1.
What are the key properties of (2S,5aS,8aR)-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
(2S,5aS,8aR)-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 336.48 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5aS,8aR)-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 45360870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).