N-(4-cyanophenyl)-4-[3-(hydroxymethyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxamide

C30H36N6O4 — CID 10230748

About N-(4-cyanophenyl)-4-[3-(hydroxymethyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxamide

N-(4-cyanophenyl)-4-[3-(hydroxymethyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxamide (PubChem CID 10230748) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is N-(4-cyanophenyl)-4-[3-(hydroxymethyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-(4-cyanophenyl)-4-[3-(hydroxymethyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxamide
• PubChem CID: 10230748
• Molecular Formula: C30H36N6O4
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.28
• IUPAC Name: N-(4-cyanophenyl)-4-[3-(hydroxymethyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxamide
• SMILES: COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c(CO)cnc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C30H36N6O4/c1-39-27-17-25-26(18-28(27)40-16-4-11-34-9-2-3-10-34)32-20-23(21-37)29(25)35-12-14-36(15-13-35)30(38)33-24-7-5-22(19-31)6-8-24/h5-8,17-18,20,37H,2-4,9-16,21H2,1H3,(H,33,38)
• InChIKey: NCGOFXSUOKOAJU-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 114.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-4-[3-(hydroxymethyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxamide?

The IUPAC name of N-(4-cyanophenyl)-4-[3-(hydroxymethyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxamide (CID 10230748) is N-(4-cyanophenyl)-4-[3-(hydroxymethyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-(4-cyanophenyl)-4-[3-(hydroxymethyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxamide?

The canonical SMILES for N-(4-cyanophenyl)-4-[3-(hydroxymethyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxamide is COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c(CO)cnc2cc1OCCCN1CCCC1.

What is the InChIKey of N-(4-cyanophenyl)-4-[3-(hydroxymethyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxamide?

The InChIKey is NCGOFXSUOKOAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4/c1-39-27-17-25-26(18-28(27)40-16-4-11-34-9-2-3-10-34)32-20-23(21-37)29(25)35-12-14-36(15-13-35)30(38)33-24-7-5-22(19-31)6-8-24/h5-8,17-18,20,37H,2-4,9-16,21H2,1H3,(H,33,38).

What are the key properties of N-(4-cyanophenyl)-4-[3-(hydroxymethyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxamide?

N-(4-cyanophenyl)-4-[3-(hydroxymethyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxamide has a molecular weight of 544.66 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyanophenyl)-4-[3-(hydroxymethyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 10230748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).