1-[3,5-dimethyl-4-(4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-1H-pyrrol-2-yl]ethanone

C22H27N3O3 — CID 171359578

IUPAC1-[3,5-dimethyl-4-(4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-1H-pyrrol-2-yl]ethanone
SMILESCC(=O)c1[nH]c(C)c(C(=O)N2CCN3C(COCC3c3ccccc3)C2)c1C
InChIInChI=1S/C22H27N3O3/c1-14-20(15(2)23-21(14)16(3)26)22(27)24-9-10-25-18(11-24)12-28-13-19(25)17-7-5-4-6-8-17/h4-8,18-19,23H,9-13H2,1-3H3
InChIKeyIOLYVYCPVARTGS-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.73
Rot. Bonds3

About 1-[3,5-dimethyl-4-(4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-1H-pyrrol-2-yl]ethanone

1-[3,5-dimethyl-4-(4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-1H-pyrrol-2-yl]ethanone (PubChem CID 171359578) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-(4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-1H-pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3,5-dimethyl-4-(4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-1H-pyrrol-2-yl]ethanone
PubChem CID171359578
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name1-[3,5-dimethyl-4-(4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-1H-pyrrol-2-yl]ethanone
SMILESCC(=O)c1[nH]c(C)c(C(=O)N2CCN3C(COCC3c3ccccc3)C2)c1C
InChIInChI=1S/C22H27N3O3/c1-14-20(15(2)23-21(14)16(3)26)22(27)24-9-10-25-18(11-24)12-28-13-19(25)17-7-5-4-6-8-17/h4-8,18-19,23H,9-13H2,1-3H3
InChIKeyIOLYVYCPVARTGS-UHFFFAOYSA-N
XLogP2.73
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3,5-dimethyl-4-(4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-1H-pyrrol-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-4-(4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-1H-pyrrol-2-yl]ethanone?
The IUPAC name of 1-[3,5-dimethyl-4-(4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-1H-pyrrol-2-yl]ethanone (CID 171359578) is 1-[3,5-dimethyl-4-(4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-1H-pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[3,5-dimethyl-4-(4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-1H-pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[3,5-dimethyl-4-(4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-1H-pyrrol-2-yl]ethanone is CC(=O)c1[nH]c(C)c(C(=O)N2CCN3C(COCC3c3ccccc3)C2)c1C.
What is the InChIKey of 1-[3,5-dimethyl-4-(4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-1H-pyrrol-2-yl]ethanone?
The InChIKey is IOLYVYCPVARTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-14-20(15(2)23-21(14)16(3)26)22(27)24-9-10-25-18(11-24)12-28-13-19(25)17-7-5-4-6-8-17/h4-8,18-19,23H,9-13H2,1-3H3.
What are the key properties of 1-[3,5-dimethyl-4-(4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-1H-pyrrol-2-yl]ethanone?
1-[3,5-dimethyl-4-(4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-1H-pyrrol-2-yl]ethanone has a molecular weight of 381.48 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-4-(4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-1H-pyrrol-2-yl]ethanone is sourced from PubChem (CID 171359578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).