5-[2-[[4-[[3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-hydroxypropyl]amino]-3-methylphenyl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one

C29H39N4O3+ — CID 135139059

About 5-[2-[[4-[[3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-hydroxypropyl]amino]-3-methylphenyl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one

5-[2-[[4-[[3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-hydroxypropyl]amino]-3-methylphenyl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 135139059) has the molecular formula C29H39N4O3+ and a molecular weight of 491.66 g/mol. Its IUPAC name is 5-[2-[[4-[[3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-hydroxypropyl]amino]-3-methylphenyl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 5-[2-[[4-[[3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-hydroxypropyl]amino]-3-methylphenyl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one
• PubChem CID: 135139059
• Molecular Formula: C29H39N4O3+
• Molecular Weight: 491.66 g/mol
• Exact Mass: 491.30
• IUPAC Name: 5-[2-[[4-[[3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-hydroxypropyl]amino]-3-methylphenyl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one
• SMILES: Cc1cc(CNCCc2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(O)CC[N+]12CCC(CC1)CC2
• InChI: InChI=1S/C29H38N4O3/c1-20-18-22(19-30-13-8-23-3-6-26(34)29-24(23)4-7-27(35)32-29)2-5-25(20)31-28(36)12-17-33-14-9-21(10-15-33)11-16-33/h2-7,18,21,28,30-31,36H,8-17,19H2,1H3,(H-,32,34,35)/p+1
• InChIKey: GTFJACNBNQFLSX-UHFFFAOYSA-O
• XLogP: 3.63
• TPSA: 97.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.66
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-[[3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-hydroxypropyl]amino]-3-methylphenyl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one?

The IUPAC name of 5-[2-[[4-[[3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-hydroxypropyl]amino]-3-methylphenyl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one (CID 135139059) is 5-[2-[[4-[[3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-hydroxypropyl]amino]-3-methylphenyl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one.

What is the SMILES notation for 5-[2-[[4-[[3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-hydroxypropyl]amino]-3-methylphenyl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one?

The canonical SMILES for 5-[2-[[4-[[3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-hydroxypropyl]amino]-3-methylphenyl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one is Cc1cc(CNCCc2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(O)CC[N+]12CCC(CC1)CC2.

What is the InChIKey of 5-[2-[[4-[[3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-hydroxypropyl]amino]-3-methylphenyl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one?

The InChIKey is GTFJACNBNQFLSX-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H38N4O3/c1-20-18-22(19-30-13-8-23-3-6-26(34)29-24(23)4-7-27(35)32-29)2-5-25(20)31-28(36)12-17-33-14-9-21(10-15-33)11-16-33/h2-7,18,21,28,30-31,36H,8-17,19H2,1H3,(H-,32,34,35)/p+1.

What are the key properties of 5-[2-[[4-[[3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-hydroxypropyl]amino]-3-methylphenyl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one?

5-[2-[[4-[[3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-hydroxypropyl]amino]-3-methylphenyl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 491.66 g/mol, XLogP of 3.63, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[4-[[3-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-hydroxypropyl]amino]-3-methylphenyl]methylamino]ethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 135139059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).