2-[7-hydroxy-3-[4-(4-methylpiperazin-1-yl)anilino]-8-prop-2-ynyl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5-trien-8-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol

C29H34N7O2+ — CID 155709033

About 2-[7-hydroxy-3-[4-(4-methylpiperazin-1-yl)anilino]-8-prop-2-ynyl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5-trien-8-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol

2-[7-hydroxy-3-[4-(4-methylpiperazin-1-yl)anilino]-8-prop-2-ynyl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5-trien-8-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol (PubChem CID 155709033) has the molecular formula C29H34N7O2+ and a molecular weight of 512.64 g/mol. Its IUPAC name is 2-[7-hydroxy-3-[4-(4-methylpiperazin-1-yl)anilino]-8-prop-2-ynyl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5-trien-8-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol.

Molecular Properties

• Compound Name: 2-[7-hydroxy-3-[4-(4-methylpiperazin-1-yl)anilino]-8-prop-2-ynyl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5-trien-8-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol
• PubChem CID: 155709033
• Molecular Formula: C29H34N7O2+
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.28
• IUPAC Name: 2-[7-hydroxy-3-[4-(4-methylpiperazin-1-yl)anilino]-8-prop-2-ynyl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5-trien-8-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol
• SMILES: C#CC[N+]1(c2ccc3c(n2)C(C)(O)CCC3)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1O
• InChI: InChI=1S/C29H34N7O2/c1-4-18-36(24-12-7-20-6-5-13-29(2,38)25(20)32-24)26-23(27(36)37)19-30-28(33-26)31-21-8-10-22(11-9-21)35-16-14-34(3)15-17-35/h1,7-12,19,27,37-38H,5-6,13-18H2,2-3H3,(H,30,31,33)/q+1
• InChIKey: JVSIHQYYJAKVMA-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 97.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-hydroxy-3-[4-(4-methylpiperazin-1-yl)anilino]-8-prop-2-ynyl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5-trien-8-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol?

The IUPAC name of 2-[7-hydroxy-3-[4-(4-methylpiperazin-1-yl)anilino]-8-prop-2-ynyl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5-trien-8-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol (CID 155709033) is 2-[7-hydroxy-3-[4-(4-methylpiperazin-1-yl)anilino]-8-prop-2-ynyl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5-trien-8-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol.

What is the SMILES notation for 2-[7-hydroxy-3-[4-(4-methylpiperazin-1-yl)anilino]-8-prop-2-ynyl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5-trien-8-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol?

The canonical SMILES for 2-[7-hydroxy-3-[4-(4-methylpiperazin-1-yl)anilino]-8-prop-2-ynyl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5-trien-8-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol is C#CC[N+]1(c2ccc3c(n2)C(C)(O)CCC3)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1O.

What is the InChIKey of 2-[7-hydroxy-3-[4-(4-methylpiperazin-1-yl)anilino]-8-prop-2-ynyl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5-trien-8-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol?

The InChIKey is JVSIHQYYJAKVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N7O2/c1-4-18-36(24-12-7-20-6-5-13-29(2,38)25(20)32-24)26-23(27(36)37)19-30-28(33-26)31-21-8-10-22(11-9-21)35-16-14-34(3)15-17-35/h1,7-12,19,27,37-38H,5-6,13-18H2,2-3H3,(H,30,31,33)/q+1.

What are the key properties of 2-[7-hydroxy-3-[4-(4-methylpiperazin-1-yl)anilino]-8-prop-2-ynyl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5-trien-8-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol?

2-[7-hydroxy-3-[4-(4-methylpiperazin-1-yl)anilino]-8-prop-2-ynyl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5-trien-8-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol has a molecular weight of 512.64 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-hydroxy-3-[4-(4-methylpiperazin-1-yl)anilino]-8-prop-2-ynyl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5-trien-8-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol is sourced from PubChem (CID 155709033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).