(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

C21H36N4O4 — CID 45361194

IUPAC(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
SMILESCN1[C@@H](CCC(=O)N2CCC(O)CC2)CNC(=O)[C@@H]2[C@H]1CCN2C1CCOCC1
InChIInChI=1S/C21H36N4O4/c1-23-16(2-3-19(27)24-9-4-17(26)5-10-24)14-22-21(28)20-18(23)6-11-25(20)15-7-12-29-13-8-15/h15-18,20,26H,2-14H2,1H3,(H,22,28)/t16-,18+,20-/m0/s1
InChIKeyIHLXBVYJDZYDMZ-HQRMLTQVSA-N
MW408.54 g/mol
LogP-0.20
Rot. Bonds4

About (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

(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 (PubChem CID 45361194) has the molecular formula C21H36N4O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID45361194
Molecular FormulaC21H36N4O4
Molecular Weight408.54 g/mol
Exact Mass408.27
IUPAC Name(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
SMILESCN1[C@@H](CCC(=O)N2CCC(O)CC2)CNC(=O)[C@@H]2[C@H]1CCN2C1CCOCC1
InChIInChI=1S/C21H36N4O4/c1-23-16(2-3-19(27)24-9-4-17(26)5-10-24)14-22-21(28)20-18(23)6-11-25(20)15-7-12-29-13-8-15/h15-18,20,26H,2-14H2,1H3,(H,22,28)/t16-,18+,20-/m0/s1
InChIKeyIHLXBVYJDZYDMZ-HQRMLTQVSA-N
XLogP-0.20
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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)-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)-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-(4-hydroxypiperidin-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 45361193
(2S,5aS,8aR)-6-cyclohexyl-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 45361211
(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)-6-(cyclopropylmethyl)-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 45361206
(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
2-[3-(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 74577694

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1[C@@H](CCC(=O)N2CCC(O)CC2)CNC(=O)[C@@H]2[C@H]1CCN2C1CCOCC1.
What is the InChIKey of (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?
The InChIKey is IHLXBVYJDZYDMZ-HQRMLTQVSA-N. The full InChI is InChI=1S/C21H36N4O4/c1-23-16(2-3-19(27)24-9-4-17(26)5-10-24)14-22-21(28)20-18(23)6-11-25(20)15-7-12-29-13-8-15/h15-18,20,26H,2-14H2,1H3,(H,22,28)/t16-,18+,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 408.54 g/mol, XLogP of -0.20, 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-(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 is sourced from PubChem (CID 45361194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).