(6S)-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[1-[3-[methyl(propan-2-yl)amino]-4-phosphanylphenyl]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine

C35H47N6O4P — CID 142956179

IUPAC(6S)-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[1-[3-[methyl(propan-2-yl)amino]-4-phosphanylphenyl]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine
SMILESCC(c1ccc(P)c(N(C)C(C)C)c1)N1CC2N(C(=O)CN(C)N2C=O)[C@@H](Cc2ccc(O)cc2)C1=O.CNCc1ccccc1
InChIInChI=1S/C27H36N5O4P.C8H11N/c1-17(2)29(5)22-13-20(8-11-24(22)37)18(3)30-14-25-31(16-33)28(4)15-26(35)32(25)23(27(30)36)12-19-6-9-21(34)10-7-19;1-9-7-8-5-3-2-4-6-8/h6-11,13,16-18,23,25,34H,12,14-15,37H2,1-5H3;2-6,9H,7H2,1H3/t18?,23-,25?;/m0./s1
InChIKeyFDGNKMLJZOVZSL-APGSQAJFSA-N
MW646.77 g/mol
LogP3.13
Rot. Bonds9

About (6S)-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[1-[3-[methyl(propan-2-yl)amino]-4-phosphanylphenyl]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine

(6S)-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[1-[3-[methyl(propan-2-yl)amino]-4-phosphanylphenyl]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine (PubChem CID 142956179) has the molecular formula C35H47N6O4P and a molecular weight of 646.77 g/mol. Its IUPAC name is (6S)-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[1-[3-[methyl(propan-2-yl)amino]-4-phosphanylphenyl]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine.

Molecular Properties

Compound Name(6S)-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[1-[3-[methyl(propan-2-yl)amino]-4-phosphanylphenyl]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine
PubChem CID142956179
Molecular FormulaC35H47N6O4P
Molecular Weight646.77 g/mol
Exact Mass646.34
IUPAC Name(6S)-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[1-[3-[methyl(propan-2-yl)amino]-4-phosphanylphenyl]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine
SMILESCC(c1ccc(P)c(N(C)C(C)C)c1)N1CC2N(C(=O)CN(C)N2C=O)[C@@H](Cc2ccc(O)cc2)C1=O.CNCc1ccccc1
InChIInChI=1S/C27H36N5O4P.C8H11N/c1-17(2)29(5)22-13-20(8-11-24(22)37)18(3)30-14-25-31(16-33)28(4)15-26(35)32(25)23(27(30)36)12-19-6-9-21(34)10-7-19;1-9-7-8-5-3-2-4-6-8/h6-11,13,16-18,23,25,34H,12,14-15,37H2,1-5H3;2-6,9H,7H2,1H3/t18?,23-,25?;/m0./s1
InChIKeyFDGNKMLJZOVZSL-APGSQAJFSA-N
XLogP3.13
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.77
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6S)-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[1-[3-[methyl(propan-2-yl)amino]-4-phosphanylphenyl]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine with MolForge

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Related Compounds

(6S,9aS)-N-benzyl-8-[(1R)-1-[4-fluoro-3-[methyl(propan-2-yl)amino]phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887846
(6S)-6-benzyl-2-methyl-8-(3-methylbutyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-(4-phosphanylphenyl)methanamine
CID 142956319
(6S,9aR)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[[2-[methyl(propan-2-yl)amino]phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 11563297
(6S,9aS)-6-benzyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1R)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888812
(6S,9aS)-1-[(benzylamino)-hydroxymethyl]-8-[1-(4-fluorophenyl)ethyl]-2-methyl-6-(2-methylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
CID 142956766
(6S)-8-benzyl-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;1-(4-methoxyphenyl)-N-methylmethanamine
CID 142955776
1-[(5S,8aS)-7-benzyl-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
CID 71132940
(6S,9aR)-6-[(4-hydroxyphenyl)methyl]-8-[(1R)-1-phenylethyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
CID 123637052
(6S,9aS)-N-benzyl-8-[1-(4-fluorophenyl)ethyl]-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889367
(6S)-8-heptyl-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine
CID 143145242
(6S,9aS)-N-benzyl-8-butyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889661
1-[(5S,8aS)-7-[(3-fluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
CID 70993163

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[1-[3-[methyl(propan-2-yl)amino]-4-phosphanylphenyl]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine?
The IUPAC name of (6S)-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[1-[3-[methyl(propan-2-yl)amino]-4-phosphanylphenyl]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine (CID 142956179) is (6S)-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[1-[3-[methyl(propan-2-yl)amino]-4-phosphanylphenyl]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine.
What is the SMILES notation for (6S)-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[1-[3-[methyl(propan-2-yl)amino]-4-phosphanylphenyl]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine?
The canonical SMILES for (6S)-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[1-[3-[methyl(propan-2-yl)amino]-4-phosphanylphenyl]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine is CC(c1ccc(P)c(N(C)C(C)C)c1)N1CC2N(C(=O)CN(C)N2C=O)[C@@H](Cc2ccc(O)cc2)C1=O.CNCc1ccccc1.
What is the InChIKey of (6S)-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[1-[3-[methyl(propan-2-yl)amino]-4-phosphanylphenyl]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine?
The InChIKey is FDGNKMLJZOVZSL-APGSQAJFSA-N. The full InChI is InChI=1S/C27H36N5O4P.C8H11N/c1-17(2)29(5)22-13-20(8-11-24(22)37)18(3)30-14-25-31(16-33)28(4)15-26(35)32(25)23(27(30)36)12-19-6-9-21(34)10-7-19;1-9-7-8-5-3-2-4-6-8/h6-11,13,16-18,23,25,34H,12,14-15,37H2,1-5H3;2-6,9H,7H2,1H3/t18?,23-,25?;/m0./s1.
What are the key properties of (6S)-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[1-[3-[methyl(propan-2-yl)amino]-4-phosphanylphenyl]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine?
(6S)-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[1-[3-[methyl(propan-2-yl)amino]-4-phosphanylphenyl]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine has a molecular weight of 646.77 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[1-[3-[methyl(propan-2-yl)amino]-4-phosphanylphenyl]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine is sourced from PubChem (CID 142956179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).