(6S,9aS)-N-benzyl-8-[(5-chloroquinolin-8-yl)methyl]-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-4-imino-7-oxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C35H34ClN7O3 — CID 143144897

IUPAC(6S,9aS)-N-benzyl-8-[(5-chloroquinolin-8-yl)methyl]-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-4-imino-7-oxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILES[H]/N=C1\CN(CC2C=C2)N(C(=O)NCc2ccccc2)[C@H]2CN(Cc3ccc(Cl)c4cccnc34)C(=O)[C@H](Cc3ccc(O)cc3)N12
InChIInChI=1S/C35H34ClN7O3/c36-29-15-12-26(33-28(29)7-4-16-38-33)20-40-22-32-42(30(34(40)45)17-23-10-13-27(44)14-11-23)31(37)21-41(19-25-8-9-25)43(32)35(46)39-18-24-5-2-1-3-6-24/h1-16,25,30,32,37,44H,17-22H2,(H,39,46)/b37-31+/t30-,32-/m0/s1
InChIKeyDGBJTNCLYAPRQH-JDNIKIANSA-N
MW636.16 g/mol
LogP4.78
Rot. Bonds8

About (6S,9aS)-N-benzyl-8-[(5-chloroquinolin-8-yl)methyl]-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-4-imino-7-oxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-benzyl-8-[(5-chloroquinolin-8-yl)methyl]-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-4-imino-7-oxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 143144897) has the molecular formula C35H34ClN7O3 and a molecular weight of 636.16 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-8-[(5-chloroquinolin-8-yl)methyl]-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-4-imino-7-oxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-N-benzyl-8-[(5-chloroquinolin-8-yl)methyl]-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-4-imino-7-oxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID143144897
Molecular FormulaC35H34ClN7O3
Molecular Weight636.16 g/mol
Exact Mass635.24
IUPAC Name(6S,9aS)-N-benzyl-8-[(5-chloroquinolin-8-yl)methyl]-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-4-imino-7-oxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILES[H]/N=C1\CN(CC2C=C2)N(C(=O)NCc2ccccc2)[C@H]2CN(Cc3ccc(Cl)c4cccnc34)C(=O)[C@H](Cc3ccc(O)cc3)N12
InChIInChI=1S/C35H34ClN7O3/c36-29-15-12-26(33-28(29)7-4-16-38-33)20-40-22-32-42(30(34(40)45)17-23-10-13-27(44)14-11-23)31(37)21-41(19-25-8-9-25)43(32)35(46)39-18-24-5-2-1-3-6-24/h1-16,25,30,32,37,44H,17-22H2,(H,39,46)/b37-31+/t30-,32-/m0/s1
InChIKeyDGBJTNCLYAPRQH-JDNIKIANSA-N
XLogP4.78
TPSA116.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.16
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6S,9aS)-N-benzyl-8-[(5-chloroquinolin-8-yl)methyl]-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-4-imino-7-oxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S,9aS)-N-benzyl-8-[(5-chloroquinolin-8-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methane
CID 159906025
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887859
(6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145776
(9aR)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58477647
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-[(1-phenylpyrazol-4-yl)methyl]-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 167485778
(6S,9aS)-N-benzyl-2-(cycloprop-2-en-1-ylmethyl)-8-[[2-(dimethylamino)-4,5-difluorophenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 146987026
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[(1-methylbenzotriazol-4-yl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889423
(6S,9aS)-N-benzyl-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-8-[(3-morpholin-4-ylphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142956229
(6S,9aS)-N-benzyl-8-[(4-chlorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 89229234
(2S,5S,8aS)-N-benzyl-2-(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-7-(quinolin-5-ylmethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-1-carboxamide
CID 164728745
(6S,9aS)-N-benzyl-8-[(3-chloro-1H-indol-7-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59204451
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(3-methyl-2H-indazol-7-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59471530

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-8-[(5-chloroquinolin-8-yl)methyl]-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-4-imino-7-oxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-N-benzyl-8-[(5-chloroquinolin-8-yl)methyl]-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-4-imino-7-oxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 143144897) is (6S,9aS)-N-benzyl-8-[(5-chloroquinolin-8-yl)methyl]-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-4-imino-7-oxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (6S,9aS)-N-benzyl-8-[(5-chloroquinolin-8-yl)methyl]-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-4-imino-7-oxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-N-benzyl-8-[(5-chloroquinolin-8-yl)methyl]-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-4-imino-7-oxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is [H]/N=C1\CN(CC2C=C2)N(C(=O)NCc2ccccc2)[C@H]2CN(Cc3ccc(Cl)c4cccnc34)C(=O)[C@H](Cc3ccc(O)cc3)N12.
What is the InChIKey of (6S,9aS)-N-benzyl-8-[(5-chloroquinolin-8-yl)methyl]-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-4-imino-7-oxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is DGBJTNCLYAPRQH-JDNIKIANSA-N. The full InChI is InChI=1S/C35H34ClN7O3/c36-29-15-12-26(33-28(29)7-4-16-38-33)20-40-22-32-42(30(34(40)45)17-23-10-13-27(44)14-11-23)31(37)21-41(19-25-8-9-25)43(32)35(46)39-18-24-5-2-1-3-6-24/h1-16,25,30,32,37,44H,17-22H2,(H,39,46)/b37-31+/t30-,32-/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-8-[(5-chloroquinolin-8-yl)methyl]-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-4-imino-7-oxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-N-benzyl-8-[(5-chloroquinolin-8-yl)methyl]-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-4-imino-7-oxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 636.16 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-benzyl-8-[(5-chloroquinolin-8-yl)methyl]-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-4-imino-7-oxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 143144897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).