2-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]quinolin-3-yl]-N-propan-2-ylacetamide

C29H34ClFN4O3 — CID 53344999

IUPAC2-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]quinolin-3-yl]-N-propan-2-ylacetamide
SMILESCc1c(CC(=O)NC(C)C)c(-c2ccc(F)c(Cl)c2)nc2ccc(OCCCN3CCN(C)C(=O)C3)cc12
InChIInChI=1S/C29H34ClFN4O3/c1-18(2)32-27(36)16-23-19(3)22-15-21(38-13-5-10-35-12-11-34(4)28(37)17-35)7-9-26(22)33-29(23)20-6-8-25(31)24(30)14-20/h6-9,14-15,18H,5,10-13,16-17H2,1-4H3,(H,32,36)
InChIKeyVXZUHPFCWIOVCL-UHFFFAOYSA-N
MW541.07 g/mol
LogP4.61
Rot. Bonds9

About 2-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]quinolin-3-yl]-N-propan-2-ylacetamide

2-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]quinolin-3-yl]-N-propan-2-ylacetamide (PubChem CID 53344999) has the molecular formula C29H34ClFN4O3 and a molecular weight of 541.07 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]quinolin-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]quinolin-3-yl]-N-propan-2-ylacetamide
PubChem CID53344999
Molecular FormulaC29H34ClFN4O3
Molecular Weight541.07 g/mol
Exact Mass540.23
IUPAC Name2-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]quinolin-3-yl]-N-propan-2-ylacetamide
SMILESCc1c(CC(=O)NC(C)C)c(-c2ccc(F)c(Cl)c2)nc2ccc(OCCCN3CCN(C)C(=O)C3)cc12
InChIInChI=1S/C29H34ClFN4O3/c1-18(2)32-27(36)16-23-19(3)22-15-21(38-13-5-10-35-12-11-34(4)28(37)17-35)7-9-26(22)33-29(23)20-6-8-25(31)24(30)14-20/h6-9,14-15,18H,5,10-13,16-17H2,1-4H3,(H,32,36)
InChIKeyVXZUHPFCWIOVCL-UHFFFAOYSA-N
XLogP4.61
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.07
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]quinolin-3-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]quinolin-3-yl]-N-propan-2-ylacetamide (CID 53344999) is 2-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]quinolin-3-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]quinolin-3-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]quinolin-3-yl]-N-propan-2-ylacetamide is Cc1c(CC(=O)NC(C)C)c(-c2ccc(F)c(Cl)c2)nc2ccc(OCCCN3CCN(C)C(=O)C3)cc12.
What is the InChIKey of 2-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]quinolin-3-yl]-N-propan-2-ylacetamide?
The InChIKey is VXZUHPFCWIOVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN4O3/c1-18(2)32-27(36)16-23-19(3)22-15-21(38-13-5-10-35-12-11-34(4)28(37)17-35)7-9-26(22)33-29(23)20-6-8-25(31)24(30)14-20/h6-9,14-15,18H,5,10-13,16-17H2,1-4H3,(H,32,36).
What are the key properties of 2-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]quinolin-3-yl]-N-propan-2-ylacetamide?
2-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]quinolin-3-yl]-N-propan-2-ylacetamide has a molecular weight of 541.07 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-fluorophenyl)-4-methyl-6-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]quinolin-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 53344999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).