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

C20H34N4O4 — CID 74577694

IUPAC2-[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
SMILESCN1C(CCC(=O)N2CCC(O)C2)CNC(=O)C2C1CCN2C1CCOCC1
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)
InChIKeyIRMRWWCXKWSEHS-UHFFFAOYSA-N
MW394.52 g/mol
LogP-0.59
Rot. Bonds4

About 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

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 (PubChem CID 74577694) has the molecular formula C20H34N4O4 and a molecular weight of 394.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID74577694
Molecular FormulaC20H34N4O4
Molecular Weight394.52 g/mol
Exact Mass394.26
IUPAC Name2-[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
SMILESCN1C(CCC(=O)N2CCC(O)C2)CNC(=O)C2C1CCN2C1CCOCC1
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)
InChIKeyIRMRWWCXKWSEHS-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(CCC(=O)N2CCC(O)C2)CNC(=O)C2C1CCN2C1CCOCC1.
What is the InChIKey of 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?
The InChIKey is IRMRWWCXKWSEHS-UHFFFAOYSA-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).
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 74577694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).