(2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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

C20H34N4O4 — CID 28961141

IUPAC(2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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
SMILESCN1[C@@H](CCC(=O)N2CC[C@@H](O)C2)CNC(=O)[C@@H]2[C@H]1CCN2C1CCOCC1
InChIInChI=1S/C20H34N4O4/c1-22-15(2-3-18(26)23-8-4-16(25)13-23)12-21-20(27)19-17(22)5-9-24(19)14-6-10-28-11-7-14/h14-17,19,25H,2-13H2,1H3,(H,21,27)/t15-,16+,17+,19-/m0/s1
InChIKeyIRMRWWCXKWSEHS-FAJBIJEISA-N
MW394.52 g/mol
LogP-0.59
Rot. Bonds4

About (2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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

(2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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 (PubChem CID 28961141) has the molecular formula C20H34N4O4 and a molecular weight of 394.52 g/mol. Its IUPAC name is (2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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.

Molecular Properties

Compound Name(2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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
PubChem CID28961141
Molecular FormulaC20H34N4O4
Molecular Weight394.52 g/mol
Exact Mass394.26
IUPAC Name(2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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
SMILESCN1[C@@H](CCC(=O)N2CC[C@@H](O)C2)CNC(=O)[C@@H]2[C@H]1CCN2C1CCOCC1
InChIInChI=1S/C20H34N4O4/c1-22-15(2-3-18(26)23-8-4-16(25)13-23)12-21-20(27)19-17(22)5-9-24(19)14-6-10-28-11-7-14/h14-17,19,25H,2-13H2,1H3,(H,21,27)/t15-,16+,17+,19-/m0/s1
InChIKeyIRMRWWCXKWSEHS-FAJBIJEISA-N
XLogP-0.59
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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 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-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)-2-[3-(4-hydroxypiperidin-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 45361208
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-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361222
(2S,5aS,8aR)-6-cyclohexyl-2-[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361226
(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
(2S,5aS,8aR)-2-[3-(4-hydroxypiperidin-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 45361194
(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361207
(2S,5aS,8aR)-2-[3-(4-hydroxypiperidin-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 45361214
(2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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 45361223

Frequently Asked Questions

What is the IUPAC name of (2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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?
The IUPAC name of (2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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 28961141) is (2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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.
What is the SMILES notation for (2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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?
The canonical SMILES for (2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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 is CN1[C@@H](CCC(=O)N2CC[C@@H](O)C2)CNC(=O)[C@@H]2[C@H]1CCN2C1CCOCC1.
What is the InChIKey of (2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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?
The InChIKey is IRMRWWCXKWSEHS-FAJBIJEISA-N. The full InChI is InChI=1S/C20H34N4O4/c1-22-15(2-3-18(26)23-8-4-16(25)13-23)12-21-20(27)19-17(22)5-9-24(19)14-6-10-28-11-7-14/h14-17,19,25H,2-13H2,1H3,(H,21,27)/t15-,16+,17+,19-/m0/s1.
What are the key properties of (2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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?
(2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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 has a molecular weight of 394.52 g/mol, XLogP of -0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5aS,8aR)-2-[3-[(3R)-3-hydroxypyrrolidin-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 is sourced from PubChem (CID 28961141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).