[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxy-3-methyl-3,4-dihydroquinolin-6-yl] 4-methylpiperazine-1-carboxylate

C34H36FN5O6 — CID 142610308

IUPAC[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxy-3-methyl-3,4-dihydroquinolin-6-yl] 4-methylpiperazine-1-carboxylate
SMILESCOc1cc2c(cc1OC(=O)N1CCN(C)CC1)C(Oc1ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc1)C(C)C=N2
InChIInChI=1S/C34H36FN5O6/c1-21-20-36-27-19-28(44-3)29(46-33(43)40-16-14-39(2)15-17-40)18-26(27)30(21)45-25-10-8-24(9-11-25)38-32(42)34(12-13-34)31(41)37-23-6-4-22(35)5-7-23/h4-11,18-21,30H,12-17H2,1-3H3,(H,37,41)(H,38,42)
InChIKeyGFJOZSCGUXXYQM-UHFFFAOYSA-N
MW629.69 g/mol
LogP5.41
Rot. Bonds8

About [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxy-3-methyl-3,4-dihydroquinolin-6-yl] 4-methylpiperazine-1-carboxylate

[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxy-3-methyl-3,4-dihydroquinolin-6-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 142610308) has the molecular formula C34H36FN5O6 and a molecular weight of 629.69 g/mol. Its IUPAC name is [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxy-3-methyl-3,4-dihydroquinolin-6-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxy-3-methyl-3,4-dihydroquinolin-6-yl] 4-methylpiperazine-1-carboxylate
PubChem CID142610308
Molecular FormulaC34H36FN5O6
Molecular Weight629.69 g/mol
Exact Mass629.26
IUPAC Name[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxy-3-methyl-3,4-dihydroquinolin-6-yl] 4-methylpiperazine-1-carboxylate
SMILESCOc1cc2c(cc1OC(=O)N1CCN(C)CC1)C(Oc1ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc1)C(C)C=N2
InChIInChI=1S/C34H36FN5O6/c1-21-20-36-27-19-28(44-3)29(46-33(43)40-16-14-39(2)15-17-40)18-26(27)30(21)45-25-10-8-24(9-11-25)38-32(42)34(12-13-34)31(41)37-23-6-4-22(35)5-7-23/h4-11,18-21,30H,12-17H2,1-3H3,(H,37,41)(H,38,42)
InChIKeyGFJOZSCGUXXYQM-UHFFFAOYSA-N
XLogP5.41
TPSA121.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.69
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxy-3-methyl-3,4-dihydroquinolin-6-yl] 4-methylpiperazine-1-carboxylate?
The IUPAC name of [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxy-3-methyl-3,4-dihydroquinolin-6-yl] 4-methylpiperazine-1-carboxylate (CID 142610308) is [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxy-3-methyl-3,4-dihydroquinolin-6-yl] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxy-3-methyl-3,4-dihydroquinolin-6-yl] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxy-3-methyl-3,4-dihydroquinolin-6-yl] 4-methylpiperazine-1-carboxylate is COc1cc2c(cc1OC(=O)N1CCN(C)CC1)C(Oc1ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc1)C(C)C=N2.
What is the InChIKey of [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxy-3-methyl-3,4-dihydroquinolin-6-yl] 4-methylpiperazine-1-carboxylate?
The InChIKey is GFJOZSCGUXXYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O6/c1-21-20-36-27-19-28(44-3)29(46-33(43)40-16-14-39(2)15-17-40)18-26(27)30(21)45-25-10-8-24(9-11-25)38-32(42)34(12-13-34)31(41)37-23-6-4-22(35)5-7-23/h4-11,18-21,30H,12-17H2,1-3H3,(H,37,41)(H,38,42).
What are the key properties of [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxy-3-methyl-3,4-dihydroquinolin-6-yl] 4-methylpiperazine-1-carboxylate?
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxy-3-methyl-3,4-dihydroquinolin-6-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 629.69 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxy-3-methyl-3,4-dihydroquinolin-6-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 142610308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).