(4aS)-N-(2,6-dioxopiperidin-3-yl)-N-methyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine-8-carboxamide

C18H22N4O4 — CID 170727208

IUPAC(4aS)-N-(2,6-dioxopiperidin-3-yl)-N-methyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine-8-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)OC[C@@H]1CNCCN21)C1CCC(=O)NC1=O
InChIInChI=1S/C18H22N4O4/c1-21(14-4-5-16(23)20-17(14)24)18(25)11-2-3-13-15(8-11)26-10-12-9-19-6-7-22(12)13/h2-3,8,12,14,19H,4-7,9-10H2,1H3,(H,20,23,24)/t12-,14?/m0/s1
InChIKeyOAGCMPHEBHIQAK-NBFOIZRFSA-N
MW358.40 g/mol
LogP-0.27
Rot. Bonds2

About (4aS)-N-(2,6-dioxopiperidin-3-yl)-N-methyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine-8-carboxamide

(4aS)-N-(2,6-dioxopiperidin-3-yl)-N-methyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine-8-carboxamide (PubChem CID 170727208) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is (4aS)-N-(2,6-dioxopiperidin-3-yl)-N-methyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine-8-carboxamide.

Molecular Properties

Compound Name(4aS)-N-(2,6-dioxopiperidin-3-yl)-N-methyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine-8-carboxamide
PubChem CID170727208
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name(4aS)-N-(2,6-dioxopiperidin-3-yl)-N-methyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine-8-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)OC[C@@H]1CNCCN21)C1CCC(=O)NC1=O
InChIInChI=1S/C18H22N4O4/c1-21(14-4-5-16(23)20-17(14)24)18(25)11-2-3-13-15(8-11)26-10-12-9-19-6-7-22(12)13/h2-3,8,12,14,19H,4-7,9-10H2,1H3,(H,20,23,24)/t12-,14?/m0/s1
InChIKeyOAGCMPHEBHIQAK-NBFOIZRFSA-N
XLogP-0.27
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS)-N-(2,6-dioxopiperidin-3-yl)-N-methyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine-8-carboxamide?
The IUPAC name of (4aS)-N-(2,6-dioxopiperidin-3-yl)-N-methyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine-8-carboxamide (CID 170727208) is (4aS)-N-(2,6-dioxopiperidin-3-yl)-N-methyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine-8-carboxamide.
What is the SMILES notation for (4aS)-N-(2,6-dioxopiperidin-3-yl)-N-methyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine-8-carboxamide?
The canonical SMILES for (4aS)-N-(2,6-dioxopiperidin-3-yl)-N-methyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine-8-carboxamide is CN(C(=O)c1ccc2c(c1)OC[C@@H]1CNCCN21)C1CCC(=O)NC1=O.
What is the InChIKey of (4aS)-N-(2,6-dioxopiperidin-3-yl)-N-methyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine-8-carboxamide?
The InChIKey is OAGCMPHEBHIQAK-NBFOIZRFSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-21(14-4-5-16(23)20-17(14)24)18(25)11-2-3-13-15(8-11)26-10-12-9-19-6-7-22(12)13/h2-3,8,12,14,19H,4-7,9-10H2,1H3,(H,20,23,24)/t12-,14?/m0/s1.
What are the key properties of (4aS)-N-(2,6-dioxopiperidin-3-yl)-N-methyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine-8-carboxamide?
(4aS)-N-(2,6-dioxopiperidin-3-yl)-N-methyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine-8-carboxamide has a molecular weight of 358.40 g/mol, XLogP of -0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-N-(2,6-dioxopiperidin-3-yl)-N-methyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine-8-carboxamide is sourced from PubChem (CID 170727208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).