(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

IUPAC(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
SMILESC=C(C)Oc1ccc(CNC(=O)N2[C@H]3CN(CCOC)C(=O)[C@H](CCCI)N3C(=O)CN2C)cc1
InChIInChI=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
InChIKeyGZCKUVSFUWRBEE-SFTDATJTSA-N
MW599.47 g/mol
LogP2.20
Rot. Bonds10

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 CID143144842
Molecular FormulaC24H34IN5O5
Molecular Weight599.47 g/mol
Exact Mass599.16
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
SMILESC=C(C)Oc1ccc(CNC(=O)N2[C@H]3CN(CCOC)C(=O)[C@H](CCCI)N3C(=O)CN2C)cc1
InChIInChI=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
InChIKeyGZCKUVSFUWRBEE-SFTDATJTSA-N
XLogP2.20
TPSA94.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.47
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(6S)-6-butyl-N-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145710
(6S)-N-benzyl-8-(2-methoxyethyl)-2-methyl-6-[3-(methylamino)propyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145394
8-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 66788392
N-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 66788590
(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,9aS)-8-hexyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887979
2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-(2-methoxyethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58887907
N-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-2,6-dimethyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142955869
2-[(6S,9aS)-1-(benzylcarbamoyl)-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58887905
prop-2-enyl N-[3-[(6S,9aS)-8-[(4-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 58888184
2-[(6S,9aS)-8-butyl-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58889257
prop-2-enyl N-[3-[(6S,9aS)-8-hexyl-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 58888588

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).