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

C20H36N4O3 — CID 45361184

IUPAC(2S,5aS,8aR)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCOC[C@H]1CCCN1C(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2C(C)C)N1C
InChIInChI=1S/C20H36N4O3/c1-14(2)23-11-9-17-19(23)20(26)21-12-15(22(17)3)7-8-18(25)24-10-5-6-16(24)13-27-4/h14-17,19H,5-13H2,1-4H3,(H,21,26)/t15-,16+,17+,19-/m0/s1
InChIKeyGVYYODLFIASTOO-FAJBIJEISA-N
MW380.53 g/mol
LogP0.69
Rot. Bonds6

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

(2S,5aS,8aR)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (PubChem CID 45361184) has the molecular formula C20H36N4O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is (2S,5aS,8aR)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-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)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
PubChem CID45361184
Molecular FormulaC20H36N4O3
Molecular Weight380.53 g/mol
Exact Mass380.28
IUPAC Name(2S,5aS,8aR)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCOC[C@H]1CCCN1C(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2C(C)C)N1C
InChIInChI=1S/C20H36N4O3/c1-14(2)23-11-9-17-19(23)20(26)21-12-15(22(17)3)7-8-18(25)24-10-5-6-16(24)13-27-4/h14-17,19H,5-13H2,1-4H3,(H,21,26)/t15-,16+,17+,19-/m0/s1
InChIKeyGVYYODLFIASTOO-FAJBIJEISA-N
XLogP0.69
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-6-(cyclopropylmethyl)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360801
(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)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1,6-dimethyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361190
(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
(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
3-[(2S,5aS,8aR)-1-methyl-6-(oxan-4-yl)-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide
CID 45361097
(2S,5aS,8aR)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-(1-methylpiperidin-4-yl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361172
(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361183
(2S,5aS,8aR)-6-cyclohexyl-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361187
(2S,5aS,8aR)-1,6-dimethyl-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 45360783
(2S,5aS,8aR)-1-methyl-6-(oxan-4-yl)-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 45360790

Frequently Asked Questions

What is the IUPAC name of (2S,5aS,8aR)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-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)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (CID 45361184) is (2S,5aS,8aR)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-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)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-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)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is COC[C@H]1CCCN1C(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2C(C)C)N1C.
What is the InChIKey of (2S,5aS,8aR)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is GVYYODLFIASTOO-FAJBIJEISA-N. The full InChI is InChI=1S/C20H36N4O3/c1-14(2)23-11-9-17-19(23)20(26)21-12-15(22(17)3)7-8-18(25)24-10-5-6-16(24)13-27-4/h14-17,19H,5-13H2,1-4H3,(H,21,26)/t15-,16+,17+,19-/m0/s1.
What are the key properties of (2S,5aS,8aR)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
(2S,5aS,8aR)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-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 380.53 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5aS,8aR)-2-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-1-methyl-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 45361184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).