(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide

C33H31F3N4O4 — CID 89229236

IUPAC(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
SMILESC#CCC1CC(=O)N2[C@H](CN(Cc3cccc(C(F)(F)F)c3)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)NCc1ccccc1
InChIInChI=1S/C33H31F3N4O4/c1-2-7-26-18-30(42)40-28(17-22-12-14-27(41)15-13-22)31(43)38(20-24-10-6-11-25(16-24)33(34,35)36)21-29(40)39(26)32(44)37-19-23-8-4-3-5-9-23/h1,3-6,8-16,26,28-29,41H,7,17-21H2,(H,37,44)/t26?,28-,29+/m0/s1
InChIKeyOEJSIJHTPYYVSX-GXRAEGJDSA-N
MW604.63 g/mol
LogP4.53
Rot. Bonds7

About (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide

(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide (PubChem CID 89229236) has the molecular formula C33H31F3N4O4 and a molecular weight of 604.63 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
PubChem CID89229236
Molecular FormulaC33H31F3N4O4
Molecular Weight604.63 g/mol
Exact Mass604.23
IUPAC Name(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
SMILESC#CCC1CC(=O)N2[C@H](CN(Cc3cccc(C(F)(F)F)c3)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)NCc1ccccc1
InChIInChI=1S/C33H31F3N4O4/c1-2-7-26-18-30(42)40-28(17-22-12-14-27(41)15-13-22)31(43)38(20-24-10-6-11-25(16-24)33(34,35)36)21-29(40)39(26)32(44)37-19-23-8-4-3-5-9-23/h1,3-6,8-16,26,28-29,41H,7,17-21H2,(H,37,44)/t26?,28-,29+/m0/s1
InChIKeyOEJSIJHTPYYVSX-GXRAEGJDSA-N
XLogP4.53
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.63
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide with MolForge

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Related Compounds

CID 44405654
CID 44405654
CID 11238147
CID 11238147
CID 127029283
CID 127029283
CID 20741453
CID 20741453
CID 73357429
CID 73357429
CID 171353499
CID 171353499
CID 56852138
CID 56852138
CID 56858334
CID 56858334
CID 56860376
CID 56860376
CID 124518205
CID 124518205
CID 126460924
CID 126460924
CID 126461091
CID 126461091

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
The IUPAC name of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide (CID 89229236) is (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide.
What is the SMILES notation for (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
The canonical SMILES for (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide is C#CCC1CC(=O)N2[C@H](CN(Cc3cccc(C(F)(F)F)c3)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)NCc1ccccc1.
What is the InChIKey of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
The InChIKey is OEJSIJHTPYYVSX-GXRAEGJDSA-N. The full InChI is InChI=1S/C33H31F3N4O4/c1-2-7-26-18-30(42)40-28(17-22-12-14-27(41)15-13-22)31(43)38(20-24-10-6-11-25(16-24)33(34,35)36)21-29(40)39(26)32(44)37-19-23-8-4-3-5-9-23/h1,3-6,8-16,26,28-29,41H,7,17-21H2,(H,37,44)/t26?,28-,29+/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide has a molecular weight of 604.63 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide is sourced from PubChem (CID 89229236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).