(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]piperidine-1-carbonyl]indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione

C54H62N8O6 — CID 160977695

About (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]piperidine-1-carbonyl]indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione

(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]piperidine-1-carbonyl]indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione (PubChem CID 160977695) has the molecular formula C54H62N8O6 and a molecular weight of 919.14 g/mol. Its IUPAC name is (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]piperidine-1-carbonyl]indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione.

Molecular Properties

• Compound Name: (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]piperidine-1-carbonyl]indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
• PubChem CID: 160977695
• Molecular Formula: C54H62N8O6
• Molecular Weight: 919.14 g/mol
• Exact Mass: 918.48
• IUPAC Name: (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]piperidine-1-carbonyl]indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
• SMILES: C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCC(CC(=O)c6ccc(N7CCN(C)CC7)cc6)CC5)cn(C)c34)C[C@@H]2N1C(=O)CCc1ccccc1
• InChI: InChI=1S/C54H62N8O6/c1-4-25-60-37-51(66)61-47(32-39-13-20-44(63)21-14-39)54(68)59(36-49(61)62(60)50(65)22-15-38-9-6-5-7-10-38)34-42-11-8-12-45-46(35-56(3)52(42)45)53(67)58-26-23-40(24-27-58)33-48(64)41-16-18-43(19-17-41)57-30-28-55(2)29-31-57/h4-14,16-21,35,40,47,49,63H,1,15,22-34,36-37H2,2-3H3/t47-,49-/m0/s1
• InChIKey: SZBZBPNKHSCUER-CHINNQGKSA-N
• XLogP: 5.75
• TPSA: 133.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.14
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]piperidine-1-carbonyl]indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?

The IUPAC name of (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]piperidine-1-carbonyl]indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione (CID 160977695) is (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]piperidine-1-carbonyl]indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione.

What is the SMILES notation for (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]piperidine-1-carbonyl]indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?

The canonical SMILES for (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]piperidine-1-carbonyl]indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione is C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CCC(CC(=O)c6ccc(N7CCN(C)CC7)cc6)CC5)cn(C)c34)C[C@@H]2N1C(=O)CCc1ccccc1.

What is the InChIKey of (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]piperidine-1-carbonyl]indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?

The InChIKey is SZBZBPNKHSCUER-CHINNQGKSA-N. The full InChI is InChI=1S/C54H62N8O6/c1-4-25-60-37-51(66)61-47(32-39-13-20-44(63)21-14-39)54(68)59(36-49(61)62(60)50(65)22-15-38-9-6-5-7-10-38)34-42-11-8-12-45-46(35-56(3)52(42)45)53(67)58-26-23-40(24-27-58)33-48(64)41-16-18-43(19-17-41)57-30-28-55(2)29-31-57/h4-14,16-21,35,40,47,49,63H,1,15,22-34,36-37H2,2-3H3/t47-,49-/m0/s1.

What are the key properties of (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]piperidine-1-carbonyl]indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?

(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]piperidine-1-carbonyl]indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione has a molecular weight of 919.14 g/mol, XLogP of 5.75, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-[4-[2-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxoethyl]piperidine-1-carbonyl]indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione is sourced from PubChem (CID 160977695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).