4-[3-chloro-4-[1-[(1-cyanocyclopropyl)amino]ethenylamino]phenoxy]-7-methoxyquinoline-6-carboxamide

C23H20ClN5O3 — CID 138569506

IUPAC4-[3-chloro-4-[1-[(1-cyanocyclopropyl)amino]ethenylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESC=C(Nc1ccc(Oc2ccnc3cc(OC)c(C(N)=O)cc23)cc1Cl)NC1(C#N)CC1
InChIInChI=1S/C23H20ClN5O3/c1-13(29-23(12-25)6-7-23)28-18-4-3-14(9-17(18)24)32-20-5-8-27-19-11-21(31-2)16(22(26)30)10-15(19)20/h3-5,8-11,28-29H,1,6-7H2,2H3,(H2,26,30)
InChIKeyYFDXHLAOQAIPIP-UHFFFAOYSA-N
MW449.90 g/mol
LogP4.32
Rot. Bonds8

About 4-[3-chloro-4-[1-[(1-cyanocyclopropyl)amino]ethenylamino]phenoxy]-7-methoxyquinoline-6-carboxamide

4-[3-chloro-4-[1-[(1-cyanocyclopropyl)amino]ethenylamino]phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 138569506) has the molecular formula C23H20ClN5O3 and a molecular weight of 449.90 g/mol. Its IUPAC name is 4-[3-chloro-4-[1-[(1-cyanocyclopropyl)amino]ethenylamino]phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-[1-[(1-cyanocyclopropyl)amino]ethenylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID138569506
Molecular FormulaC23H20ClN5O3
Molecular Weight449.90 g/mol
Exact Mass449.13
IUPAC Name4-[3-chloro-4-[1-[(1-cyanocyclopropyl)amino]ethenylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESC=C(Nc1ccc(Oc2ccnc3cc(OC)c(C(N)=O)cc23)cc1Cl)NC1(C#N)CC1
InChIInChI=1S/C23H20ClN5O3/c1-13(29-23(12-25)6-7-23)28-18-4-3-14(9-17(18)24)32-20-5-8-27-19-11-21(31-2)16(22(26)30)10-15(19)20/h3-5,8-11,28-29H,1,6-7H2,2H3,(H2,26,30)
InChIKeyYFDXHLAOQAIPIP-UHFFFAOYSA-N
XLogP4.32
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[3-chloro-4-[1-[(1-cyanocyclopropyl)amino]ethenylamino]phenoxy]-7-methoxyquinoline-6-carboxamide with MolForge

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Related Compounds

4-[3-chloro-4-[[1-(trifluoromethyl)cyclopropyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333929
4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 155291119
phenyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate
CID 22936529
4-[3-chloro-4-[(1,2,2,3,3-pentadeuteriocyclopropyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 162640491
4-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide
CID 145166681
4-[3-chloro-4-[[(Z)-1-(cyclobutylamino)prop-1-enyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 145166651
4-[3-chloro-4-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333804
4-[3-chloro-4-(2-ethenyliminobut-3-enylcarbamothioylamino)phenoxy]-7-methoxyquinoline-6-carboxamide
CID 145166612
4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride
CID 171394597
4-[3-chloro-4-[(3-fluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333789
4-[3-chloro-4-[(4-chlorophenyl)methylcarbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333848
[2-chloro-4-(7-methoxy-6-methoxycarbonylquinolin-4-yl)oxyphenyl]carbamic acid
CID 68668429

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[1-[(1-cyanocyclopropyl)amino]ethenylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-[1-[(1-cyanocyclopropyl)amino]ethenylamino]phenoxy]-7-methoxyquinoline-6-carboxamide (CID 138569506) is 4-[3-chloro-4-[1-[(1-cyanocyclopropyl)amino]ethenylamino]phenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-[1-[(1-cyanocyclopropyl)amino]ethenylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-[1-[(1-cyanocyclopropyl)amino]ethenylamino]phenoxy]-7-methoxyquinoline-6-carboxamide is C=C(Nc1ccc(Oc2ccnc3cc(OC)c(C(N)=O)cc23)cc1Cl)NC1(C#N)CC1.
What is the InChIKey of 4-[3-chloro-4-[1-[(1-cyanocyclopropyl)amino]ethenylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is YFDXHLAOQAIPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3/c1-13(29-23(12-25)6-7-23)28-18-4-3-14(9-17(18)24)32-20-5-8-27-19-11-21(31-2)16(22(26)30)10-15(19)20/h3-5,8-11,28-29H,1,6-7H2,2H3,(H2,26,30).
What are the key properties of 4-[3-chloro-4-[1-[(1-cyanocyclopropyl)amino]ethenylamino]phenoxy]-7-methoxyquinoline-6-carboxamide?
4-[3-chloro-4-[1-[(1-cyanocyclopropyl)amino]ethenylamino]phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 449.90 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[1-[(1-cyanocyclopropyl)amino]ethenylamino]phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 138569506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).