O-[4-[3-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-3-oxopropyl]phenyl] methanethioate

C29H34N4O2S — CID 87909181

About O-[4-[3-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-3-oxopropyl]phenyl] methanethioate

O-[4-[3-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-3-oxopropyl]phenyl] methanethioate (PubChem CID 87909181) has the molecular formula C29H34N4O2S and a molecular weight of 502.68 g/mol. Its IUPAC name is O-[4-[3-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-3-oxopropyl]phenyl] methanethioate.

Molecular Properties

• Compound Name: O-[4-[3-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-3-oxopropyl]phenyl] methanethioate
• PubChem CID: 87909181
• Molecular Formula: C29H34N4O2S
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.24
• IUPAC Name: O-[4-[3-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-3-oxopropyl]phenyl] methanethioate
• SMILES: Cc1cc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)CCc3ccc(OC=S)cc3)cc12
• InChI: InChI=1S/C29H34N4O2S/c1-21-18-28(33-16-12-24(13-17-33)32-14-2-3-15-32)31-27-10-7-23(19-26(21)27)30-29(34)11-6-22-4-8-25(9-5-22)35-20-36/h4-5,7-10,18-20,24H,2-3,6,11-17H2,1H3,(H,30,34)
• InChIKey: LNSHLINXKQDIPZ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of O-[4-[3-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-3-oxopropyl]phenyl] methanethioate?

The IUPAC name of O-[4-[3-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-3-oxopropyl]phenyl] methanethioate (CID 87909181) is O-[4-[3-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-3-oxopropyl]phenyl] methanethioate.

What is the SMILES notation for O-[4-[3-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-3-oxopropyl]phenyl] methanethioate?

The canonical SMILES for O-[4-[3-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-3-oxopropyl]phenyl] methanethioate is Cc1cc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)CCc3ccc(OC=S)cc3)cc12.

What is the InChIKey of O-[4-[3-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-3-oxopropyl]phenyl] methanethioate?

The InChIKey is LNSHLINXKQDIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2S/c1-21-18-28(33-16-12-24(13-17-33)32-14-2-3-15-32)31-27-10-7-23(19-26(21)27)30-29(34)11-6-22-4-8-25(9-5-22)35-20-36/h4-5,7-10,18-20,24H,2-3,6,11-17H2,1H3,(H,30,34).

What are the key properties of O-[4-[3-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-3-oxopropyl]phenyl] methanethioate?

O-[4-[3-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-3-oxopropyl]phenyl] methanethioate has a molecular weight of 502.68 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for O-[4-[3-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-3-oxopropyl]phenyl] methanethioate is sourced from PubChem (CID 87909181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).