4-[3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride

C18H24ClN3O3 — CID 120656811

IUPAC4-[3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
SMILESCC1Oc2ccccc2N(CCC(=O)N2C[C@H]3CNC[C@H]3C2)C1=O.Cl
InChIInChI=1S/C18H23N3O3.ClH/c1-12-18(23)21(15-4-2-3-5-16(15)24-12)7-6-17(22)20-10-13-8-19-9-14(13)11-20;/h2-5,12-14,19H,6-11H2,1H3;1H/t12?,13-,14+;
InChIKeyGKPMXZANUVYCBQ-PCMHIUKPSA-N
MW365.86 g/mol
LogP1.29
Rot. Bonds3

About 4-[3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride

4-[3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride (PubChem CID 120656811) has the molecular formula C18H24ClN3O3 and a molecular weight of 365.86 g/mol. Its IUPAC name is 4-[3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride.

Molecular Properties

Compound Name4-[3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
PubChem CID120656811
Molecular FormulaC18H24ClN3O3
Molecular Weight365.86 g/mol
Exact Mass365.15
IUPAC Name4-[3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
SMILESCC1Oc2ccccc2N(CCC(=O)N2C[C@H]3CNC[C@H]3C2)C1=O.Cl
InChIInChI=1S/C18H23N3O3.ClH/c1-12-18(23)21(15-4-2-3-5-16(15)24-12)7-6-17(22)20-10-13-8-19-9-14(13)11-20;/h2-5,12-14,19H,6-11H2,1H3;1H/t12?,13-,14+;
InChIKeyGKPMXZANUVYCBQ-PCMHIUKPSA-N
XLogP1.29
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride with MolForge

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Related Compounds

4-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
CID 120656732
4-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one
CID 120656733
2-methyl-4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one;hydrochloride
CID 119402579
4-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 51264814
(2R)-4-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 27007130
4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
CID 119375541
4-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 119637918
4-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
CID 119380222
4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]morpholine-2-carboxylic acid
CID 119239827
2-methyl-4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one
CID 51264777
4-[3-(2,5-dimethylmorpholin-4-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 75807562
(2R)-4-[3-(4-but-3-ynylpiperazin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 52507586

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride?
The IUPAC name of 4-[3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride (CID 120656811) is 4-[3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride.
What is the SMILES notation for 4-[3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride?
The canonical SMILES for 4-[3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride is CC1Oc2ccccc2N(CCC(=O)N2C[C@H]3CNC[C@H]3C2)C1=O.Cl.
What is the InChIKey of 4-[3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride?
The InChIKey is GKPMXZANUVYCBQ-PCMHIUKPSA-N. The full InChI is InChI=1S/C18H23N3O3.ClH/c1-12-18(23)21(15-4-2-3-5-16(15)24-12)7-6-17(22)20-10-13-8-19-9-14(13)11-20;/h2-5,12-14,19H,6-11H2,1H3;1H/t12?,13-,14+;.
What are the key properties of 4-[3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride?
4-[3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride has a molecular weight of 365.86 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride is sourced from PubChem (CID 120656811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).