(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C44H43N9O6 — CID 161107709

About (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 161107709) has the molecular formula C44H43N9O6 and a molecular weight of 793.89 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-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]-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 161107709
• Molecular Formula: C44H43N9O6
• Molecular Weight: 793.89 g/mol
• Exact Mass: 793.33
• IUPAC Name: (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-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(Cc3cc(-c4cccc(N5CCOCC5)n4)no3)N(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ncccc12
• InChI: InChI=1S/C44H43N9O6/c54-33-16-14-30(15-17-33)23-39-43(56)50(26-32-9-4-11-36-35(32)10-6-18-45-36)28-41-52(39)42(55)29-51(53(41)44(57)46-25-31-7-2-1-3-8-31)27-34-24-38(48-59-34)37-12-5-13-40(47-37)49-19-21-58-22-20-49/h1-18,24,39,41,54H,19-23,25-29H2,(H,46,57)/t39-,41-/m0/s1
• InChIKey: LQGZSROKZZHGPD-WCAWKSPSSA-N
• XLogP: 4.58
• TPSA: 160.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.89
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-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]-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 161107709) is (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-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]-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-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]-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-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(Cc3cc(-c4cccc(N5CCOCC5)n4)no3)N(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ncccc12.

What is the InChIKey of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is LQGZSROKZZHGPD-WCAWKSPSSA-N. The full InChI is InChI=1S/C44H43N9O6/c54-33-16-14-30(15-17-33)23-39-43(56)50(26-32-9-4-11-36-35(32)10-6-18-45-36)28-41-52(39)42(55)29-51(53(41)44(57)46-25-31-7-2-1-3-8-31)27-34-24-38(48-59-34)37-12-5-13-40(47-37)49-19-21-58-22-20-49/h1-18,24,39,41,54H,19-23,25-29H2,(H,46,57)/t39-,41-/m0/s1.

What are the key properties of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 793.89 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 161107709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).