(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

C41H38N8O4 — CID 167485778

About (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

(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 (PubChem CID 167485778) has the molecular formula C41H38N8O4 and a molecular weight of 706.81 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 167485778
• Molecular Formula: C41H38N8O4
• Molecular Weight: 706.81 g/mol
• Exact Mass: 706.30
• IUPAC Name: (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
• SMILES: O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CN(Cc3cnn(-c4ccccc4)c3)N(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2cccnc12
• InChI: InChI=1S/C41H38N8O4/c50-35-18-16-29(17-19-35)21-36-40(52)45(26-33-12-7-11-32-13-8-20-42-39(32)33)27-37-48(36)38(51)28-46(49(37)41(53)43-22-30-9-3-1-4-10-30)24-31-23-44-47(25-31)34-14-5-2-6-15-34/h1-20,23,25,36-37,50H,21-22,24,26-28H2,(H,43,53)/t36-,37-/m0/s1
• InChIKey: OPAIXSKECLINOC-BCRBLDSWSA-N
• XLogP: 4.88
• TPSA: 127.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.81
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CN(Cc3cnn(-c4ccccc4)c3)N(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2cccnc12.

What is the InChIKey of (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?

The InChIKey is OPAIXSKECLINOC-BCRBLDSWSA-N. The full InChI is InChI=1S/C41H38N8O4/c50-35-18-16-29(17-19-35)21-36-40(52)45(26-33-12-7-11-32-13-8-20-42-39(32)33)27-37-48(36)38(51)28-46(49(37)41(53)43-22-30-9-3-1-4-10-30)24-31-23-44-47(25-31)34-14-5-2-6-15-34/h1-20,23,25,36-37,50H,21-22,24,26-28H2,(H,43,53)/t36-,37-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 706.81 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 167485778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).