(6S,9aS)-6-(3-iodopropyl)-8-(2-methoxyethyl)-2-methyl-4,7-dioxo-N-[(4-prop-1-en-2-yloxyphenyl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C₂₄H₃₄IN₅O₅ — CID 143144842

About (6S,9aS)-6-(3-iodopropyl)-8-(2-methoxyethyl)-2-methyl-4,7-dioxo-N-[(4-prop-1-en-2-yloxyphenyl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-6-(3-iodopropyl)-8-(2-methoxyethyl)-2-methyl-4,7-dioxo-N-[(4-prop-1-en-2-yloxyphenyl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 143144842) has the molecular formula C₂₄H₃₄IN₅O₅ and a molecular weight of 599.47 g/mol. Its IUPAC name is (6S,9aS)-6-(3-iodopropyl)-8-(2-methoxyethyl)-2-methyl-4,7-dioxo-N-[(4-prop-1-en-2-yloxyphenyl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-6-(3-iodopropyl)-8-(2-methoxyethyl)-2-methyl-4,7-dioxo-N-[(4-prop-1-en-2-yloxyphenyl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 143144842
• Molecular Formula: C₂₄H₃₄IN₅O₅
• Molecular Weight: 599.47 g/mol
• Exact Mass: 599.16
• IUPAC Name: (6S,9aS)-6-(3-iodopropyl)-8-(2-methoxyethyl)-2-methyl-4,7-dioxo-N-[(4-prop-1-en-2-yloxyphenyl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: C=C(C)Oc1ccc(CNC(=O)N2[C@H]3CN(CCOC)C(=O)[C@H](CCCI)N3C(=O)CN2C)cc1
• InChI: InChI=1S/C24H34IN5O5/c1-17(2)35-19-9-7-18(8-10-19)14-26-24(33)30-21-15-28(12-13-34-4)23(32)20(6-5-11-25)29(21)22(31)16-27(30)3/h7-10,20-21H,1,5-6,11-16H2,2-4H3,(H,26,33)/t20-,21-/m0/s1
• InChIKey: GZCKUVSFUWRBEE-SFTDATJTSA-N
• XLogP: 2.20
• TPSA: 94.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.47
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-6-(3-iodopropyl)-8-(2-methoxyethyl)-2-methyl-4,7-dioxo-N-[(4-prop-1-en-2-yloxyphenyl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of (6S,9aS)-6-(3-iodopropyl)-8-(2-methoxyethyl)-2-methyl-4,7-dioxo-N-[(4-prop-1-en-2-yloxyphenyl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 143144842) is (6S,9aS)-6-(3-iodopropyl)-8-(2-methoxyethyl)-2-methyl-4,7-dioxo-N-[(4-prop-1-en-2-yloxyphenyl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

What is the SMILES notation for (6S,9aS)-6-(3-iodopropyl)-8-(2-methoxyethyl)-2-methyl-4,7-dioxo-N-[(4-prop-1-en-2-yloxyphenyl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for (6S,9aS)-6-(3-iodopropyl)-8-(2-methoxyethyl)-2-methyl-4,7-dioxo-N-[(4-prop-1-en-2-yloxyphenyl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C=C(C)Oc1ccc(CNC(=O)N2[C@H]3CN(CCOC)C(=O)[C@H](CCCI)N3C(=O)CN2C)cc1.

What is the InChIKey of (6S,9aS)-6-(3-iodopropyl)-8-(2-methoxyethyl)-2-methyl-4,7-dioxo-N-[(4-prop-1-en-2-yloxyphenyl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is GZCKUVSFUWRBEE-SFTDATJTSA-N. The full InChI is InChI=1S/C24H34IN5O5/c1-17(2)35-19-9-7-18(8-10-19)14-26-24(33)30-21-15-28(12-13-34-4)23(32)20(6-5-11-25)29(21)22(31)16-27(30)3/h7-10,20-21H,1,5-6,11-16H2,2-4H3,(H,26,33)/t20-,21-/m0/s1.

What are the key properties of (6S,9aS)-6-(3-iodopropyl)-8-(2-methoxyethyl)-2-methyl-4,7-dioxo-N-[(4-prop-1-en-2-yloxyphenyl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

(6S,9aS)-6-(3-iodopropyl)-8-(2-methoxyethyl)-2-methyl-4,7-dioxo-N-[(4-prop-1-en-2-yloxyphenyl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 599.47 g/mol, XLogP of 2.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-6-(3-iodopropyl)-8-(2-methoxyethyl)-2-methyl-4,7-dioxo-N-[(4-prop-1-en-2-yloxyphenyl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 143144842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143144842 — identifiers, structure, computed properties (public domain)

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