(6S)-N-benzyl-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6-dihydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C39H47N9O4 — CID 144875604

About (6S)-N-benzyl-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6-dihydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S)-N-benzyl-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6-dihydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 144875604) has the molecular formula C39H47N9O4 and a molecular weight of 705.86 g/mol. Its IUPAC name is (6S)-N-benzyl-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6-dihydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S)-N-benzyl-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6-dihydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 144875604
• Molecular Formula: C39H47N9O4
• Molecular Weight: 705.86 g/mol
• Exact Mass: 705.38
• IUPAC Name: (6S)-N-benzyl-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6-dihydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: C=CCN1CC(=O)N2C(=CN(Cc3cccc(N4CC(N5CCN(CC)CC5)C4)n3)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C39H47N9O4/c1-3-17-46-28-37(50)47-34(22-29-13-15-33(49)16-14-29)38(51)45(27-36(47)48(46)39(52)40-23-30-9-6-5-7-10-30)24-31-11-8-12-35(41-31)44-25-32(26-44)43-20-18-42(4-2)19-21-43/h3,5-16,27,32,34,49H,1,4,17-26,28H2,2H3,(H,40,52)/t34-/m0/s1
• InChIKey: PWNWNMFPBCEZFJ-UMSFTDKQSA-N
• XLogP: 2.82
• TPSA: 119.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.86
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-N-benzyl-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6-dihydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of (6S)-N-benzyl-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6-dihydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 144875604) is (6S)-N-benzyl-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6-dihydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

What is the SMILES notation for (6S)-N-benzyl-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6-dihydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for (6S)-N-benzyl-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6-dihydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C=CCN1CC(=O)N2C(=CN(Cc3cccc(N4CC(N5CCN(CC)CC5)C4)n3)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)NCc1ccccc1.

What is the InChIKey of (6S)-N-benzyl-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6-dihydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is PWNWNMFPBCEZFJ-UMSFTDKQSA-N. The full InChI is InChI=1S/C39H47N9O4/c1-3-17-46-28-37(50)47-34(22-29-13-15-33(49)16-14-29)38(51)45(27-36(47)48(46)39(52)40-23-30-9-6-5-7-10-30)24-31-11-8-12-35(41-31)44-25-32(26-44)43-20-18-42(4-2)19-21-43/h3,5-16,27,32,34,49H,1,4,17-26,28H2,2H3,(H,40,52)/t34-/m0/s1.

What are the key properties of (6S)-N-benzyl-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6-dihydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

(6S)-N-benzyl-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6-dihydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 705.86 g/mol, XLogP of 2.82, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-benzyl-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6-dihydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 144875604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).