(9aS)-N,8-dibenzyl-6-[(4-hydroxycyclohepta-1,3-dien-1-yl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C32H35N5O4 — CID 143145987

About (9aS)-N,8-dibenzyl-6-[(4-hydroxycyclohepta-1,3-dien-1-yl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(9aS)-N,8-dibenzyl-6-[(4-hydroxycyclohepta-1,3-dien-1-yl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 143145987) has the molecular formula C32H35N5O4 and a molecular weight of 553.66 g/mol. Its IUPAC name is (9aS)-N,8-dibenzyl-6-[(4-hydroxycyclohepta-1,3-dien-1-yl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (9aS)-N,8-dibenzyl-6-[(4-hydroxycyclohepta-1,3-dien-1-yl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 143145987
• Molecular Formula: C32H35N5O4
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.27
• IUPAC Name: (9aS)-N,8-dibenzyl-6-[(4-hydroxycyclohepta-1,3-dien-1-yl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: C#CCN1CC(=O)N2C(CC3=CC=C(O)CCC3)C(=O)N(Cc3ccccc3)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C32H35N5O4/c1-2-18-35-23-30(39)36-28(19-24-14-9-15-27(38)17-16-24)31(40)34(21-26-12-7-4-8-13-26)22-29(36)37(35)32(41)33-20-25-10-5-3-6-11-25/h1,3-8,10-13,16-17,28-29,38H,9,14-15,18-23H2,(H,33,41)/t28?,29-/m0/s1
• InChIKey: BCPJAULHQVIZQW-XIJSCUBXSA-N
• XLogP: 3.57
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9aS)-N,8-dibenzyl-6-[(4-hydroxycyclohepta-1,3-dien-1-yl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of (9aS)-N,8-dibenzyl-6-[(4-hydroxycyclohepta-1,3-dien-1-yl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 143145987) is (9aS)-N,8-dibenzyl-6-[(4-hydroxycyclohepta-1,3-dien-1-yl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

What is the SMILES notation for (9aS)-N,8-dibenzyl-6-[(4-hydroxycyclohepta-1,3-dien-1-yl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for (9aS)-N,8-dibenzyl-6-[(4-hydroxycyclohepta-1,3-dien-1-yl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C#CCN1CC(=O)N2C(CC3=CC=C(O)CCC3)C(=O)N(Cc3ccccc3)C[C@@H]2N1C(=O)NCc1ccccc1.

What is the InChIKey of (9aS)-N,8-dibenzyl-6-[(4-hydroxycyclohepta-1,3-dien-1-yl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is BCPJAULHQVIZQW-XIJSCUBXSA-N. The full InChI is InChI=1S/C32H35N5O4/c1-2-18-35-23-30(39)36-28(19-24-14-9-15-27(38)17-16-24)31(40)34(21-26-12-7-4-8-13-26)22-29(36)37(35)32(41)33-20-25-10-5-3-6-11-25/h1,3-8,10-13,16-17,28-29,38H,9,14-15,18-23H2,(H,33,41)/t28?,29-/m0/s1.

What are the key properties of (9aS)-N,8-dibenzyl-6-[(4-hydroxycyclohepta-1,3-dien-1-yl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

(9aS)-N,8-dibenzyl-6-[(4-hydroxycyclohepta-1,3-dien-1-yl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 553.66 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9aS)-N,8-dibenzyl-6-[(4-hydroxycyclohepta-1,3-dien-1-yl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 143145987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).