(6S,9aS)-N-benzyl-8-(1H-indazol-7-ylmethyl)-6-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C26H29N7O3 — CID 90305234

IUPAC(6S,9aS)-N-benzyl-8-(1H-indazol-7-ylmethyl)-6-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC=CCN1CC(=O)N2[C@@H](C)C(=O)N(Cc3cccc4cn[nH]c34)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C26H29N7O3/c1-3-12-31-17-23(34)32-18(2)25(35)30(15-21-11-7-10-20-14-28-29-24(20)21)16-22(32)33(31)26(36)27-13-19-8-5-4-6-9-19/h3-11,14,18,22H,1,12-13,15-17H2,2H3,(H,27,36)(H,28,29)/t18-,22-/m0/s1
InChIKeyNAWKBXNLMMLJQV-AVRDEDQJSA-N
MW487.56 g/mol
LogP2.08
Rot. Bonds6

About (6S,9aS)-N-benzyl-8-(1H-indazol-7-ylmethyl)-6-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-benzyl-8-(1H-indazol-7-ylmethyl)-6-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 90305234) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-8-(1H-indazol-7-ylmethyl)-6-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-N-benzyl-8-(1H-indazol-7-ylmethyl)-6-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID90305234
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Name(6S,9aS)-N-benzyl-8-(1H-indazol-7-ylmethyl)-6-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC=CCN1CC(=O)N2[C@@H](C)C(=O)N(Cc3cccc4cn[nH]c34)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C26H29N7O3/c1-3-12-31-17-23(34)32-18(2)25(35)30(15-21-11-7-10-20-14-28-29-24(20)21)16-22(32)33(31)26(36)27-13-19-8-5-4-6-9-19/h3-11,14,18,22H,1,12-13,15-17H2,2H3,(H,27,36)(H,28,29)/t18-,22-/m0/s1
InChIKeyNAWKBXNLMMLJQV-AVRDEDQJSA-N
XLogP2.08
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indazol-7-ylmethyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 25263806
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888145
(6S,9aS)-N-benzyl-6-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 152880396
(6S,9aS)-N-benzyl-6-methyl-8-[(3-methylbenzotriazol-5-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 126496450
N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(2-methylindazol-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 74438582
(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
(2R,6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
CID 59204786
(6S,9aS)-N-benzyl-8-[[3-(1-cyclopropylethenyl)-1H-indazol-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 59471535
(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,8-dibenzyl-6-methyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 147440113
(6S,9aS)-6-[(2-aminopyrimidin-5-yl)methyl]-8-(1,3-benzothiazol-4-ylmethyl)-N-benzyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59567549
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(2-methylsulfonylphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59204802

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-8-(1H-indazol-7-ylmethyl)-6-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-N-benzyl-8-(1H-indazol-7-ylmethyl)-6-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 90305234) is (6S,9aS)-N-benzyl-8-(1H-indazol-7-ylmethyl)-6-methyl-4,7-dioxo-2-prop-2-enyl-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-(1H-indazol-7-ylmethyl)-6-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-N-benzyl-8-(1H-indazol-7-ylmethyl)-6-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C=CCN1CC(=O)N2[C@@H](C)C(=O)N(Cc3cccc4cn[nH]c34)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of (6S,9aS)-N-benzyl-8-(1H-indazol-7-ylmethyl)-6-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is NAWKBXNLMMLJQV-AVRDEDQJSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-3-12-31-17-23(34)32-18(2)25(35)30(15-21-11-7-10-20-14-28-29-24(20)21)16-22(32)33(31)26(36)27-13-19-8-5-4-6-9-19/h3-11,14,18,22H,1,12-13,15-17H2,2H3,(H,27,36)(H,28,29)/t18-,22-/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-8-(1H-indazol-7-ylmethyl)-6-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-N-benzyl-8-(1H-indazol-7-ylmethyl)-6-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 487.56 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-benzyl-8-(1H-indazol-7-ylmethyl)-6-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 90305234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).