N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-6-yl]formamide

C29H32ClN3O4 — CID 58272638

About N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-6-yl]formamide

N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-6-yl]formamide (PubChem CID 58272638) has the molecular formula C29H32ClN3O4 and a molecular weight of 522.05 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-6-yl]formamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-6-yl]formamide
• PubChem CID: 58272638
• Molecular Formula: C29H32ClN3O4
• Molecular Weight: 522.05 g/mol
• Exact Mass: 521.21
• IUPAC Name: N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-6-yl]formamide
• SMILES: CN1CCC(COc2cc3nccc(Oc4ccc(CC(=O)CC5CC5)c(Cl)c4)c3cc2NC=O)CC1
• InChI: InChI=1S/C29H32ClN3O4/c1-33-10-7-20(8-11-33)17-36-29-16-26-24(15-27(29)32-18-34)28(6-9-31-26)37-23-5-4-21(25(30)14-23)13-22(35)12-19-2-3-19/h4-6,9,14-16,18-20H,2-3,7-8,10-13,17H2,1H3,(H,32,34)
• InChIKey: HESQAVKYQOCIJS-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.05
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-6-yl]formamide?

The IUPAC name of N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-6-yl]formamide (CID 58272638) is N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-6-yl]formamide.

What is the SMILES notation for N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-6-yl]formamide?

The canonical SMILES for N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-6-yl]formamide is CN1CCC(COc2cc3nccc(Oc4ccc(CC(=O)CC5CC5)c(Cl)c4)c3cc2NC=O)CC1.

What is the InChIKey of N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-6-yl]formamide?

The InChIKey is HESQAVKYQOCIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O4/c1-33-10-7-20(8-11-33)17-36-29-16-26-24(15-27(29)32-18-34)28(6-9-31-26)37-23-5-4-21(25(30)14-23)13-22(35)12-19-2-3-19/h4-6,9,14-16,18-20H,2-3,7-8,10-13,17H2,1H3,(H,32,34).

What are the key properties of N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-6-yl]formamide?

N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-6-yl]formamide has a molecular weight of 522.05 g/mol, XLogP of 5.88, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-6-yl]formamide is sourced from PubChem (CID 58272638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).