4-[[3-[[2-[1-[[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chloro-3-fluorophenyl]carbamoyl]pyrrolidin-3-yl]cyclopropyl]carbamoylamino]cyclobutyl]methoxy]-7-methoxyquinoline-6-carboxamide

C42H42ClFN8O8 — CID 145166792

IUPAC4-[[3-[[2-[1-[[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chloro-3-fluorophenyl]carbamoyl]pyrrolidin-3-yl]cyclopropyl]carbamoylamino]cyclobutyl]methoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(OCC3CC(NC(=O)NC4CC4C4CCN(C(=O)Nc5ccc(Oc6ccnc7cc(OC)c(C(N)=O)cc67)c(F)c5Cl)C4)C3)c2cc1C(N)=O
InChIInChI=1S/C42H42ClFN8O8/c1-57-35-16-29-24(13-26(35)39(45)53)32(5-8-47-29)59-19-20-11-22(12-20)49-41(55)50-31-15-23(31)21-7-10-52(18-21)42(56)51-28-3-4-34(38(44)37(28)43)60-33-6-9-48-30-17-36(58-2)27(40(46)54)14-25(30)33/h3-6,8-9,13-14,16-17,20-23,31H,7,10-12,15,18-19H2,1-2H3,(H2,45,53)(H2,46,54)(H,51,56)(H2,49,50,55)
InChIKeyXBYNEXIYNAKDLQ-UHFFFAOYSA-N
MW841.30 g/mol
LogP5.98
Rot. Bonds13

About 4-[[3-[[2-[1-[[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chloro-3-fluorophenyl]carbamoyl]pyrrolidin-3-yl]cyclopropyl]carbamoylamino]cyclobutyl]methoxy]-7-methoxyquinoline-6-carboxamide

4-[[3-[[2-[1-[[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chloro-3-fluorophenyl]carbamoyl]pyrrolidin-3-yl]cyclopropyl]carbamoylamino]cyclobutyl]methoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 145166792) has the molecular formula C42H42ClFN8O8 and a molecular weight of 841.30 g/mol. Its IUPAC name is 4-[[3-[[2-[1-[[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chloro-3-fluorophenyl]carbamoyl]pyrrolidin-3-yl]cyclopropyl]carbamoylamino]cyclobutyl]methoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[[3-[[2-[1-[[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chloro-3-fluorophenyl]carbamoyl]pyrrolidin-3-yl]cyclopropyl]carbamoylamino]cyclobutyl]methoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID145166792
Molecular FormulaC42H42ClFN8O8
Molecular Weight841.30 g/mol
Exact Mass840.28
IUPAC Name4-[[3-[[2-[1-[[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chloro-3-fluorophenyl]carbamoyl]pyrrolidin-3-yl]cyclopropyl]carbamoylamino]cyclobutyl]methoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(OCC3CC(NC(=O)NC4CC4C4CCN(C(=O)Nc5ccc(Oc6ccnc7cc(OC)c(C(N)=O)cc67)c(F)c5Cl)C4)C3)c2cc1C(N)=O
InChIInChI=1S/C42H42ClFN8O8/c1-57-35-16-29-24(13-26(35)39(45)53)32(5-8-47-29)59-19-20-11-22(12-20)49-41(55)50-31-15-23(31)21-7-10-52(18-21)42(56)51-28-3-4-34(38(44)37(28)43)60-33-6-9-48-30-17-36(58-2)27(40(46)54)14-25(30)33/h3-6,8-9,13-14,16-17,20-23,31H,7,10-12,15,18-19H2,1-2H3,(H2,45,53)(H2,46,54)(H,51,56)(H2,49,50,55)
InChIKeyXBYNEXIYNAKDLQ-UHFFFAOYSA-N
XLogP5.98
TPSA222.35 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.30
LogP ≤ 55.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 4-[[3-[[2-[1-[[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chloro-3-fluorophenyl]carbamoyl]pyrrolidin-3-yl]cyclopropyl]carbamoylamino]cyclobutyl]methoxy]-7-methoxyquinoline-6-carboxamide with MolForge

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Related Compounds

Lenvatinib
CID 9823820
Lenvatinib Mesylate
CID 11237762
7-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-N-(4-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 24824452
1-N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-1-N-cyclopropylcyclopropane-1,1-dicarboxamide
CID 134334010
1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(2-morpholin-4-ylethylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 139350261
1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-[[(2R)-pyrrolidin-2-yl]methylcarbamoyl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 139350559
1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 139350579
1-N'-(4-fluorophenyl)-N-[4-[7-methoxy-6-(2-piperidin-1-ylethylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 139350750
(4-((6-(Aminocarbonyl)-7-methoxy-4-quinolinyl)oxy)-2-chlorophenyl)carbamic acid phenyl ester
CID 22936529
4-[3-Chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333772
Fgfr-IN-11
CID 156540249
1-[2-chloro-4-[7-methoxy-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 156540258

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[2-[1-[[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chloro-3-fluorophenyl]carbamoyl]pyrrolidin-3-yl]cyclopropyl]carbamoylamino]cyclobutyl]methoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[[3-[[2-[1-[[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chloro-3-fluorophenyl]carbamoyl]pyrrolidin-3-yl]cyclopropyl]carbamoylamino]cyclobutyl]methoxy]-7-methoxyquinoline-6-carboxamide (CID 145166792) is 4-[[3-[[2-[1-[[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chloro-3-fluorophenyl]carbamoyl]pyrrolidin-3-yl]cyclopropyl]carbamoylamino]cyclobutyl]methoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[[3-[[2-[1-[[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chloro-3-fluorophenyl]carbamoyl]pyrrolidin-3-yl]cyclopropyl]carbamoylamino]cyclobutyl]methoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[[3-[[2-[1-[[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chloro-3-fluorophenyl]carbamoyl]pyrrolidin-3-yl]cyclopropyl]carbamoylamino]cyclobutyl]methoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(OCC3CC(NC(=O)NC4CC4C4CCN(C(=O)Nc5ccc(Oc6ccnc7cc(OC)c(C(N)=O)cc67)c(F)c5Cl)C4)C3)c2cc1C(N)=O.
What is the InChIKey of 4-[[3-[[2-[1-[[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chloro-3-fluorophenyl]carbamoyl]pyrrolidin-3-yl]cyclopropyl]carbamoylamino]cyclobutyl]methoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is XBYNEXIYNAKDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42ClFN8O8/c1-57-35-16-29-24(13-26(35)39(45)53)32(5-8-47-29)59-19-20-11-22(12-20)49-41(55)50-31-15-23(31)21-7-10-52(18-21)42(56)51-28-3-4-34(38(44)37(28)43)60-33-6-9-48-30-17-36(58-2)27(40(46)54)14-25(30)33/h3-6,8-9,13-14,16-17,20-23,31H,7,10-12,15,18-19H2,1-2H3,(H2,45,53)(H2,46,54)(H,51,56)(H2,49,50,55).
What are the key properties of 4-[[3-[[2-[1-[[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chloro-3-fluorophenyl]carbamoyl]pyrrolidin-3-yl]cyclopropyl]carbamoylamino]cyclobutyl]methoxy]-7-methoxyquinoline-6-carboxamide?
4-[[3-[[2-[1-[[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chloro-3-fluorophenyl]carbamoyl]pyrrolidin-3-yl]cyclopropyl]carbamoylamino]cyclobutyl]methoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 841.30 g/mol, XLogP of 5.98, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[2-[1-[[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chloro-3-fluorophenyl]carbamoyl]pyrrolidin-3-yl]cyclopropyl]carbamoylamino]cyclobutyl]methoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 145166792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).