[4-[[(6S,9S,9aS)-1-(benzylcarbamoyl)-2,9-dimethyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate

C34H36N5O7P — CID 90347921

IUPAC[4-[[(6S,9S,9aS)-1-(benzylcarbamoyl)-2,9-dimethyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate
SMILESC[C@H]1[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N1Cc1cccc2ccccc12
InChIInChI=1S/C34H36N5O7P/c1-23-32-38(31(40)22-36(2)39(32)34(42)35-20-25-9-4-3-5-10-25)30(19-24-15-17-28(18-16-24)46-47(43,44)45)33(41)37(23)21-27-13-8-12-26-11-6-7-14-29(26)27/h3-18,23,30,32H,19-22H2,1-2H3,(H,35,42)(H2,43,44,45)/t23-,30-,32-/m0/s1
InChIKeyAXGDLBYEDGLAJD-MCESMFKASA-N
MW657.66 g/mol
LogP3.88
Rot. Bonds8

About [4-[[(6S,9S,9aS)-1-(benzylcarbamoyl)-2,9-dimethyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate

[4-[[(6S,9S,9aS)-1-(benzylcarbamoyl)-2,9-dimethyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate (PubChem CID 90347921) has the molecular formula C34H36N5O7P and a molecular weight of 657.66 g/mol. Its IUPAC name is [4-[[(6S,9S,9aS)-1-(benzylcarbamoyl)-2,9-dimethyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[[(6S,9S,9aS)-1-(benzylcarbamoyl)-2,9-dimethyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate
PubChem CID90347921
Molecular FormulaC34H36N5O7P
Molecular Weight657.66 g/mol
Exact Mass657.24
IUPAC Name[4-[[(6S,9S,9aS)-1-(benzylcarbamoyl)-2,9-dimethyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate
SMILESC[C@H]1[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N1Cc1cccc2ccccc12
InChIInChI=1S/C34H36N5O7P/c1-23-32-38(31(40)22-36(2)39(32)34(42)35-20-25-9-4-3-5-10-25)30(19-24-15-17-28(18-16-24)46-47(43,44)45)33(41)37(23)21-27-13-8-12-26-11-6-7-14-29(26)27/h3-18,23,30,32H,19-22H2,1-2H3,(H,35,42)(H2,43,44,45)/t23-,30-,32-/m0/s1
InChIKeyAXGDLBYEDGLAJD-MCESMFKASA-N
XLogP3.88
TPSA142.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.66
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[(6S,9S,9aS)-1-(benzylcarbamoyl)-2,9-dimethyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate with MolForge

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Related Compounds

[4-[[1-(benzylcarbamoyl)-9-methyl-4,7-dioxo-2-prop-2-enyl-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate
CID 71532249
N-benzyl-6-[(4-hydroxyphenyl)methyl]-9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
CID 140634491
methyl-[4-[[9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]phosphinic acid
CID 160642429
benzene;(6S,9S)-N-benzyl-2,6,9-trimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;phosphoric acid
CID 175155417
2-[4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]anilino]prop-2-enyl-ethoxyphosphinic acid
CID 88871140
(6S,9S)-N-benzyl-2,6,9-trimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 175155418
(6S,9aS)-N-[(4-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887699
2-[1-(benzylcarbamoyl)-2-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 66788199
(6S,9aS)-6-benzyl-8-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889073
(6S,9S)-N-benzyl-6-[(4-hydroxy-2,6-dimethylphenyl)methyl]-2,9-dimethyl-4,7-dioxo-8-(quinolin-6-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 118273082
(6S,9aS)-N-benzyl-2-methyl-6-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889041
(6S,9aS)-N-[(4-methoxyphenyl)methyl]-2-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887994

Frequently Asked Questions

What is the IUPAC name of [4-[[(6S,9S,9aS)-1-(benzylcarbamoyl)-2,9-dimethyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[[(6S,9S,9aS)-1-(benzylcarbamoyl)-2,9-dimethyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate (CID 90347921) is [4-[[(6S,9S,9aS)-1-(benzylcarbamoyl)-2,9-dimethyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[[(6S,9S,9aS)-1-(benzylcarbamoyl)-2,9-dimethyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[[(6S,9S,9aS)-1-(benzylcarbamoyl)-2,9-dimethyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate is C[C@H]1[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N1Cc1cccc2ccccc12.
What is the InChIKey of [4-[[(6S,9S,9aS)-1-(benzylcarbamoyl)-2,9-dimethyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate?
The InChIKey is AXGDLBYEDGLAJD-MCESMFKASA-N. The full InChI is InChI=1S/C34H36N5O7P/c1-23-32-38(31(40)22-36(2)39(32)34(42)35-20-25-9-4-3-5-10-25)30(19-24-15-17-28(18-16-24)46-47(43,44)45)33(41)37(23)21-27-13-8-12-26-11-6-7-14-29(26)27/h3-18,23,30,32H,19-22H2,1-2H3,(H,35,42)(H2,43,44,45)/t23-,30-,32-/m0/s1.
What are the key properties of [4-[[(6S,9S,9aS)-1-(benzylcarbamoyl)-2,9-dimethyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate?
[4-[[(6S,9S,9aS)-1-(benzylcarbamoyl)-2,9-dimethyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate has a molecular weight of 657.66 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(6S,9S,9aS)-1-(benzylcarbamoyl)-2,9-dimethyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 90347921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).