(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

C21H36N4O3 — CID 45361226

IUPAC(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
SMILESCN1[C@@H](CCC(=O)N2CC[C@@H](O)C2)CNC(=O)[C@@H]2[C@H]1CCN2C1CCCCC1
InChIInChI=1S/C21H36N4O3/c1-23-16(7-8-19(27)24-11-9-17(26)14-24)13-22-21(28)20-18(23)10-12-25(20)15-5-3-2-4-6-15/h15-18,20,26H,2-14H2,1H3,(H,22,28)/t16-,17+,18+,20-/m0/s1
InChIKeyOIVQVUXHZJZMKY-XFKSJGNHSA-N
MW392.54 g/mol
LogP0.57
Rot. Bonds4

About (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

(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 (PubChem CID 45361226) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID45361226
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Name(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
SMILESCN1[C@@H](CCC(=O)N2CC[C@@H](O)C2)CNC(=O)[C@@H]2[C@H]1CCN2C1CCCCC1
InChIInChI=1S/C21H36N4O3/c1-23-16(7-8-19(27)24-11-9-17(26)14-24)13-22-21(28)20-18(23)10-12-25(20)15-5-3-2-4-6-15/h15-18,20,26H,2-14H2,1H3,(H,22,28)/t16-,17+,18+,20-/m0/s1
InChIKeyOIVQVUXHZJZMKY-XFKSJGNHSA-N
XLogP0.57
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1[C@@H](CCC(=O)N2CC[C@@H](O)C2)CNC(=O)[C@@H]2[C@H]1CCN2C1CCCCC1.
What is the InChIKey of (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?
The InChIKey is OIVQVUXHZJZMKY-XFKSJGNHSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-23-16(7-8-19(27)24-11-9-17(26)14-24)13-22-21(28)20-18(23)10-12-25(20)15-5-3-2-4-6-15/h15-18,20,26H,2-14H2,1H3,(H,22,28)/t16-,17+,18+,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 392.54 g/mol, XLogP of 0.57, 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-[(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 is sourced from PubChem (CID 45361226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).