(6S,10aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-9-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]propyl]-3,6,8,9,10,10a-hexahydro-[1,2,4]triazino[4,3-a]azepine-1-carboxamide

C37H43N5O5 — CID 143145018

About (6S,10aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-9-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]propyl]-3,6,8,9,10,10a-hexahydro-[1,2,4]triazino[4,3-a]azepine-1-carboxamide

(6S,10aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-9-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]propyl]-3,6,8,9,10,10a-hexahydro-[1,2,4]triazino[4,3-a]azepine-1-carboxamide (PubChem CID 143145018) has the molecular formula C37H43N5O5 and a molecular weight of 637.78 g/mol. Its IUPAC name is (6S,10aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-9-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]propyl]-3,6,8,9,10,10a-hexahydro-[1,2,4]triazino[4,3-a]azepine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,10aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-9-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]propyl]-3,6,8,9,10,10a-hexahydro-[1,2,4]triazino[4,3-a]azepine-1-carboxamide
• PubChem CID: 143145018
• Molecular Formula: C37H43N5O5
• Molecular Weight: 637.78 g/mol
• Exact Mass: 637.33
• IUPAC Name: (6S,10aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-9-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]propyl]-3,6,8,9,10,10a-hexahydro-[1,2,4]triazino[4,3-a]azepine-1-carboxamide
• SMILES: CN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)CC(CCCc3cccc(N4CCCC4=O)c3)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C37H43N5O5/c1-39-25-36(46)41-32(21-27-15-17-31(43)18-16-27)33(44)22-29(23-34(41)42(39)37(47)38-24-28-8-3-2-4-9-28)12-5-10-26-11-6-13-30(20-26)40-19-7-14-35(40)45/h2-4,6,8-9,11,13,15-18,20,29,32,34,43H,5,7,10,12,14,19,21-25H2,1H3,(H,38,47)/t29?,32-,34-/m0/s1
• InChIKey: XHWAMVSSABZVNT-BVVCVNHDSA-N
• XLogP: 4.66
• TPSA: 113.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.78
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S,10aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-9-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]propyl]-3,6,8,9,10,10a-hexahydro-[1,2,4]triazino[4,3-a]azepine-1-carboxamide?

The IUPAC name of (6S,10aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-9-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]propyl]-3,6,8,9,10,10a-hexahydro-[1,2,4]triazino[4,3-a]azepine-1-carboxamide (CID 143145018) is (6S,10aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-9-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]propyl]-3,6,8,9,10,10a-hexahydro-[1,2,4]triazino[4,3-a]azepine-1-carboxamide.

What is the SMILES notation for (6S,10aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-9-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]propyl]-3,6,8,9,10,10a-hexahydro-[1,2,4]triazino[4,3-a]azepine-1-carboxamide?

The canonical SMILES for (6S,10aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-9-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]propyl]-3,6,8,9,10,10a-hexahydro-[1,2,4]triazino[4,3-a]azepine-1-carboxamide is CN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)CC(CCCc3cccc(N4CCCC4=O)c3)C[C@@H]2N1C(=O)NCc1ccccc1.

What is the InChIKey of (6S,10aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-9-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]propyl]-3,6,8,9,10,10a-hexahydro-[1,2,4]triazino[4,3-a]azepine-1-carboxamide?

The InChIKey is XHWAMVSSABZVNT-BVVCVNHDSA-N. The full InChI is InChI=1S/C37H43N5O5/c1-39-25-36(46)41-32(21-27-15-17-31(43)18-16-27)33(44)22-29(23-34(41)42(39)37(47)38-24-28-8-3-2-4-9-28)12-5-10-26-11-6-13-30(20-26)40-19-7-14-35(40)45/h2-4,6,8-9,11,13,15-18,20,29,32,34,43H,5,7,10,12,14,19,21-25H2,1H3,(H,38,47)/t29?,32-,34-/m0/s1.

What are the key properties of (6S,10aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-9-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]propyl]-3,6,8,9,10,10a-hexahydro-[1,2,4]triazino[4,3-a]azepine-1-carboxamide?

(6S,10aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-9-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]propyl]-3,6,8,9,10,10a-hexahydro-[1,2,4]triazino[4,3-a]azepine-1-carboxamide has a molecular weight of 637.78 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,10aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-9-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]propyl]-3,6,8,9,10,10a-hexahydro-[1,2,4]triazino[4,3-a]azepine-1-carboxamide is sourced from PubChem (CID 143145018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).