(9aS)-N-[3-(propan-2-yloxymethyl)phenyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide

C18H27N3O3 — CID 124888522

IUPAC(9aS)-N-[3-(propan-2-yloxymethyl)phenyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide
SMILESCC(C)OCc1cccc(NC(=O)N2CCN3CCOC[C@@H]3C2)c1
InChIInChI=1S/C18H27N3O3/c1-14(2)24-12-15-4-3-5-16(10-15)19-18(22)21-7-6-20-8-9-23-13-17(20)11-21/h3-5,10,14,17H,6-9,11-13H2,1-2H3,(H,19,22)/t17-/m0/s1
InChIKeyRJMLMBSHRBYYTN-KRWDZBQOSA-N
MW333.43 g/mol
LogP2.16
Rot. Bonds4

About (9aS)-N-[3-(propan-2-yloxymethyl)phenyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide

(9aS)-N-[3-(propan-2-yloxymethyl)phenyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide (PubChem CID 124888522) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (9aS)-N-[3-(propan-2-yloxymethyl)phenyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide.

Molecular Properties

Compound Name(9aS)-N-[3-(propan-2-yloxymethyl)phenyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide
PubChem CID124888522
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(9aS)-N-[3-(propan-2-yloxymethyl)phenyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide
SMILESCC(C)OCc1cccc(NC(=O)N2CCN3CCOC[C@@H]3C2)c1
InChIInChI=1S/C18H27N3O3/c1-14(2)24-12-15-4-3-5-16(10-15)19-18(22)21-7-6-20-8-9-23-13-17(20)11-21/h3-5,10,14,17H,6-9,11-13H2,1-2H3,(H,19,22)/t17-/m0/s1
InChIKeyRJMLMBSHRBYYTN-KRWDZBQOSA-N
XLogP2.16
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9aS)-N-[3-(propan-2-yloxymethyl)phenyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide with MolForge

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Related Compounds

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2,2-dimethyl-1-oxo-N-[3-(propan-2-yloxymethyl)phenyl]-1,4-thiazinane-4-carboxamide
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(9aS)-N-(3-ethylphenyl)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
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N-[3-(propan-2-yloxymethyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
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(2R)-2-amino-N-[3-(propan-2-yloxymethyl)phenyl]propanamide
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N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]-4-pyridin-4-ylpiperazine-1-carboxamide
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(2R)-N-[3-(propan-2-yloxymethyl)phenyl]-2-pyridin-4-ylazepane-1-carboxamide
CID 95235839
(9aR)-N-[3-[[acetyl(methyl)amino]methyl]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (9aS)-N-[3-(propan-2-yloxymethyl)phenyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide?
The IUPAC name of (9aS)-N-[3-(propan-2-yloxymethyl)phenyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide (CID 124888522) is (9aS)-N-[3-(propan-2-yloxymethyl)phenyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide.
What is the SMILES notation for (9aS)-N-[3-(propan-2-yloxymethyl)phenyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide?
The canonical SMILES for (9aS)-N-[3-(propan-2-yloxymethyl)phenyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide is CC(C)OCc1cccc(NC(=O)N2CCN3CCOC[C@@H]3C2)c1.
What is the InChIKey of (9aS)-N-[3-(propan-2-yloxymethyl)phenyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide?
The InChIKey is RJMLMBSHRBYYTN-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-14(2)24-12-15-4-3-5-16(10-15)19-18(22)21-7-6-20-8-9-23-13-17(20)11-21/h3-5,10,14,17H,6-9,11-13H2,1-2H3,(H,19,22)/t17-/m0/s1.
What are the key properties of (9aS)-N-[3-(propan-2-yloxymethyl)phenyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide?
(9aS)-N-[3-(propan-2-yloxymethyl)phenyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide has a molecular weight of 333.43 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-N-[3-(propan-2-yloxymethyl)phenyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide is sourced from PubChem (CID 124888522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).