4-[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide

C32H40N6O5 — CID 10281928

About 4-[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide

4-[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (PubChem CID 10281928) has the molecular formula C32H40N6O5 and a molecular weight of 588.71 g/mol. Its IUPAC name is 4-[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
• PubChem CID: 10281928
• Molecular Formula: C32H40N6O5
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.31
• IUPAC Name: 4-[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
• SMILES: COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c(C#N)cnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C32H40N6O5/c1-23(2)43-26-7-5-25(6-8-26)35-32(39)38-12-10-37(11-13-38)31-24(21-33)22-34-28-20-30(29(40-3)19-27(28)31)42-16-4-9-36-14-17-41-18-15-36/h5-8,19-20,22-23H,4,9-18H2,1-3H3,(H,35,39)
• InChIKey: CVFZBIDGFJZARB-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 112.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (CID 10281928) is 4-[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c(C#N)cnc2cc1OCCCN1CCOCC1.

What is the InChIKey of 4-[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?

The InChIKey is CVFZBIDGFJZARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O5/c1-23(2)43-26-7-5-25(6-8-26)35-32(39)38-12-10-37(11-13-38)31-24(21-33)22-34-28-20-30(29(40-3)19-27(28)31)42-16-4-9-36-14-17-41-18-15-36/h5-8,19-20,22-23H,4,9-18H2,1-3H3,(H,35,39).

What are the key properties of 4-[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?

4-[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide has a molecular weight of 588.71 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 10281928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).