(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

C22H38N4O3 — CID 45361211

IUPAC(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
SMILESCN1[C@@H](CCC(=O)N2CCC(O)CC2)CNC(=O)[C@@H]2[C@H]1CCN2C1CCCCC1
InChIInChI=1S/C22H38N4O3/c1-24-17(7-8-20(28)25-12-9-18(27)10-13-25)15-23-22(29)21-19(24)11-14-26(21)16-5-3-2-4-6-16/h16-19,21,27H,2-15H2,1H3,(H,23,29)/t17-,19+,21-/m0/s1
InChIKeyDNJVLSHACAMOBK-DSKINZAPSA-N
MW406.57 g/mol
LogP0.96
Rot. Bonds4

About (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

(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 (PubChem CID 45361211) has the molecular formula C22H38N4O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID45361211
Molecular FormulaC22H38N4O3
Molecular Weight406.57 g/mol
Exact Mass406.29
IUPAC Name(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
SMILESCN1[C@@H](CCC(=O)N2CCC(O)CC2)CNC(=O)[C@@H]2[C@H]1CCN2C1CCCCC1
InChIInChI=1S/C22H38N4O3/c1-24-17(7-8-20(28)25-12-9-18(27)10-13-25)15-23-22(29)21-19(24)11-14-26(21)16-5-3-2-4-6-16/h16-19,21,27H,2-15H2,1H3,(H,23,29)/t17-,19+,21-/m0/s1
InChIKeyDNJVLSHACAMOBK-DSKINZAPSA-N
XLogP0.96
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

CID 45361090
CID 45361090
CID 45361208
CID 45361208
CID 45361096
CID 45361096
CID 45361114
CID 45361114
CID 45361149
CID 45361149
CID 45361193
CID 45361193
CID 45361222
CID 45361222
CID 45361226
CID 45361226
CID 45361146
CID 45361146
CID 45361194
CID 45361194
CID 45361206
CID 45361206
CID 45361207
CID 45361207

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1[C@@H](CCC(=O)N2CCC(O)CC2)CNC(=O)[C@@H]2[C@H]1CCN2C1CCCCC1.
What is the InChIKey of (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?
The InChIKey is DNJVLSHACAMOBK-DSKINZAPSA-N. The full InChI is InChI=1S/C22H38N4O3/c1-24-17(7-8-20(28)25-12-9-18(27)10-13-25)15-23-22(29)21-19(24)11-14-26(21)16-5-3-2-4-6-16/h16-19,21,27H,2-15H2,1H3,(H,23,29)/t17-,19+,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 406.57 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 45361211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).