methyl 2-[[(Z)-2-amino-3-[1-formyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]prop-1-enyl]amino]acetate

C23H27N7O5 — CID 166744653

IUPACmethyl 2-[[(Z)-2-amino-3-[1-formyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]prop-1-enyl]amino]acetate
SMILESCOC(=O)CN/C=C(\N)CN1CC(=O)N2CC(=O)N(Cc3cccc4ncccc34)CC2N1C=O
InChIInChI=1S/C23H27N7O5/c1-35-23(34)9-25-8-17(24)11-28-13-22(33)29-14-21(32)27(12-20(29)30(28)15-31)10-16-4-2-6-19-18(16)5-3-7-26-19/h2-8,15,20,25H,9-14,24H2,1H3/b17-8-
InChIKeyWBVMQTLIUNUEAC-IUXPMGMMSA-N
MW481.51 g/mol
LogP-1.02
Rot. Bonds8

About methyl 2-[[(Z)-2-amino-3-[1-formyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]prop-1-enyl]amino]acetate

methyl 2-[[(Z)-2-amino-3-[1-formyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]prop-1-enyl]amino]acetate (PubChem CID 166744653) has the molecular formula C23H27N7O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is methyl 2-[[(Z)-2-amino-3-[1-formyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]prop-1-enyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-2-amino-3-[1-formyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]prop-1-enyl]amino]acetate
PubChem CID166744653
Molecular FormulaC23H27N7O5
Molecular Weight481.51 g/mol
Exact Mass481.21
IUPAC Namemethyl 2-[[(Z)-2-amino-3-[1-formyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]prop-1-enyl]amino]acetate
SMILESCOC(=O)CN/C=C(\N)CN1CC(=O)N2CC(=O)N(Cc3cccc4ncccc34)CC2N1C=O
InChIInChI=1S/C23H27N7O5/c1-35-23(34)9-25-8-17(24)11-28-13-22(33)29-14-21(32)27(12-20(29)30(28)15-31)10-16-4-2-6-19-18(16)5-3-7-26-19/h2-8,15,20,25H,9-14,24H2,1H3/b17-8-
InChIKeyWBVMQTLIUNUEAC-IUXPMGMMSA-N
XLogP-1.02
TPSA141.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[[(Z)-2-amino-3-[1-formyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]prop-1-enyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-2-amino-3-[1-formyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]prop-1-enyl]amino]acetate?
The IUPAC name of methyl 2-[[(Z)-2-amino-3-[1-formyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]prop-1-enyl]amino]acetate (CID 166744653) is methyl 2-[[(Z)-2-amino-3-[1-formyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]prop-1-enyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(Z)-2-amino-3-[1-formyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]prop-1-enyl]amino]acetate?
The canonical SMILES for methyl 2-[[(Z)-2-amino-3-[1-formyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]prop-1-enyl]amino]acetate is COC(=O)CN/C=C(\N)CN1CC(=O)N2CC(=O)N(Cc3cccc4ncccc34)CC2N1C=O.
What is the InChIKey of methyl 2-[[(Z)-2-amino-3-[1-formyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]prop-1-enyl]amino]acetate?
The InChIKey is WBVMQTLIUNUEAC-IUXPMGMMSA-N. The full InChI is InChI=1S/C23H27N7O5/c1-35-23(34)9-25-8-17(24)11-28-13-22(33)29-14-21(32)27(12-20(29)30(28)15-31)10-16-4-2-6-19-18(16)5-3-7-26-19/h2-8,15,20,25H,9-14,24H2,1H3/b17-8-.
What are the key properties of methyl 2-[[(Z)-2-amino-3-[1-formyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]prop-1-enyl]amino]acetate?
methyl 2-[[(Z)-2-amino-3-[1-formyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]prop-1-enyl]amino]acetate has a molecular weight of 481.51 g/mol, XLogP of -1.02, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-2-amino-3-[1-formyl-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]prop-1-enyl]amino]acetate is sourced from PubChem (CID 166744653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).