[4-[[(6S,9aS)-1-acetyl-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

C28H30N5O7P — CID 58477631

IUPAC[4-[[(6S,9aS)-1-acetyl-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
SMILESC=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)(O)O)cc3)C(=O)N(Cc3cccc4cccnc34)C[C@@H]2N1C(C)=O
InChIInChI=1S/C28H30N5O7P/c1-3-14-31-18-26(35)32-24(15-20-9-11-23(12-10-20)40-41(37,38)39)28(36)30(17-25(32)33(31)19(2)34)16-22-7-4-6-21-8-5-13-29-27(21)22/h3-13,24-25H,1,14-18H2,2H3,(H2,37,38,39)/t24-,25-/m0/s1
InChIKeyJOCQRSTWWGRWOI-DQEYMECFSA-N
MW579.55 g/mol
LogP2.08
Rot. Bonds8

About [4-[[(6S,9aS)-1-acetyl-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

[4-[[(6S,9aS)-1-acetyl-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 (PubChem CID 58477631) has the molecular formula C28H30N5O7P and a molecular weight of 579.55 g/mol. Its IUPAC name is [4-[[(6S,9aS)-1-acetyl-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.

Molecular Properties

Compound Name[4-[[(6S,9aS)-1-acetyl-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
PubChem CID58477631
Molecular FormulaC28H30N5O7P
Molecular Weight579.55 g/mol
Exact Mass579.19
IUPAC Name[4-[[(6S,9aS)-1-acetyl-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
SMILESC=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)(O)O)cc3)C(=O)N(Cc3cccc4cccnc34)C[C@@H]2N1C(C)=O
InChIInChI=1S/C28H30N5O7P/c1-3-14-31-18-26(35)32-24(15-20-9-11-23(12-10-20)40-41(37,38)39)28(36)30(17-25(32)33(31)19(2)34)16-22-7-4-6-21-8-5-13-29-27(21)22/h3-13,24-25H,1,14-18H2,2H3,(H2,37,38,39)/t24-,25-/m0/s1
InChIKeyJOCQRSTWWGRWOI-DQEYMECFSA-N
XLogP2.08
TPSA143.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.55
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[[(6S,9aS)-1-acetyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(6S,9aS)-1-acetyl-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?
The IUPAC name of [4-[[(6S,9aS)-1-acetyl-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 58477631) is [4-[[(6S,9aS)-1-acetyl-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.
What is the SMILES notation for [4-[[(6S,9aS)-1-acetyl-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?
The canonical SMILES for [4-[[(6S,9aS)-1-acetyl-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 is C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)(O)O)cc3)C(=O)N(Cc3cccc4cccnc34)C[C@@H]2N1C(C)=O.
What is the InChIKey of [4-[[(6S,9aS)-1-acetyl-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?
The InChIKey is JOCQRSTWWGRWOI-DQEYMECFSA-N. The full InChI is InChI=1S/C28H30N5O7P/c1-3-14-31-18-26(35)32-24(15-20-9-11-23(12-10-20)40-41(37,38)39)28(36)30(17-25(32)33(31)19(2)34)16-22-7-4-6-21-8-5-13-29-27(21)22/h3-13,24-25H,1,14-18H2,2H3,(H2,37,38,39)/t24-,25-/m0/s1.
What are the key properties of [4-[[(6S,9aS)-1-acetyl-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?
[4-[[(6S,9aS)-1-acetyl-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 has a molecular weight of 579.55 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(6S,9aS)-1-acetyl-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 is sourced from PubChem (CID 58477631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).