4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-ethyl-7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide

C28H34ClN5O5 — CID 67201972

IUPAC4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-ethyl-7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide
SMILESCCNC(=O)Nc1ccc(Oc2ccnc3cc(OC[C@@H](O)CN4CCCC4)c(C(=O)NCC)cc23)cc1Cl
InChIInChI=1S/C28H34ClN5O5/c1-3-30-27(36)21-14-20-24(15-26(21)38-17-18(35)16-34-11-5-6-12-34)32-10-9-25(20)39-19-7-8-23(22(29)13-19)33-28(37)31-4-2/h7-10,13-15,18,35H,3-6,11-12,16-17H2,1-2H3,(H,30,36)(H2,31,33,37)/t18-/m0/s1
InChIKeyUXDIOYZZWDWERB-SFHVURJKSA-N
MW556.06 g/mol
LogP4.41
Rot. Bonds11

About 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-ethyl-7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide

4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-ethyl-7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide (PubChem CID 67201972) has the molecular formula C28H34ClN5O5 and a molecular weight of 556.06 g/mol. Its IUPAC name is 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-ethyl-7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-ethyl-7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide
PubChem CID67201972
Molecular FormulaC28H34ClN5O5
Molecular Weight556.06 g/mol
Exact Mass555.22
IUPAC Name4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-ethyl-7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide
SMILESCCNC(=O)Nc1ccc(Oc2ccnc3cc(OC[C@@H](O)CN4CCCC4)c(C(=O)NCC)cc23)cc1Cl
InChIInChI=1S/C28H34ClN5O5/c1-3-30-27(36)21-14-20-24(15-26(21)38-17-18(35)16-34-11-5-6-12-34)32-10-9-25(20)39-19-7-8-23(22(29)13-19)33-28(37)31-4-2/h7-10,13-15,18,35H,3-6,11-12,16-17H2,1-2H3,(H,30,36)(H2,31,33,37)/t18-/m0/s1
InChIKeyUXDIOYZZWDWERB-SFHVURJKSA-N
XLogP4.41
TPSA125.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.06
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-chloro-4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea
CID 67204229
1-[2-chloro-4-[7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 58931034
4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide
CID 11591781
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-ethyl-7-(2-methoxyethoxy)quinoline-6-carboxamide
CID 22936717
4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-cyanoethyl)-7-methoxyquinoline-6-carboxamide
CID 16718953
4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-7-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-N-methylquinoline-6-carboxamide
CID 66965711
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide
CID 58272663
1-[2-chloro-4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea
CID 58931459
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-piperidin-1-ylethyl)quinoline-6-carboxamide
CID 58931180
7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-N-ethyl-4-[3-(iodomethyl)-4-(methylcarbamoylamino)phenoxy]quinoline-6-carboxamide
CID 89406351
1-[2-chloro-4-[6-cyano-7-(oxiran-2-ylmethoxy)quinolin-4-yl]oxyphenyl]-3-ethylurea
CID 22936258
4-(4-amino-3-chlorophenoxy)-N-ethyl-7-methoxyquinoline-6-carboxamide
CID 89363479

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-ethyl-7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-ethyl-7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide (CID 67201972) is 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-ethyl-7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-ethyl-7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-ethyl-7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide is CCNC(=O)Nc1ccc(Oc2ccnc3cc(OC[C@@H](O)CN4CCCC4)c(C(=O)NCC)cc23)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-ethyl-7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide?
The InChIKey is UXDIOYZZWDWERB-SFHVURJKSA-N. The full InChI is InChI=1S/C28H34ClN5O5/c1-3-30-27(36)21-14-20-24(15-26(21)38-17-18(35)16-34-11-5-6-12-34)32-10-9-25(20)39-19-7-8-23(22(29)13-19)33-28(37)31-4-2/h7-10,13-15,18,35H,3-6,11-12,16-17H2,1-2H3,(H,30,36)(H2,31,33,37)/t18-/m0/s1.
What are the key properties of 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-ethyl-7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide?
4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-ethyl-7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide has a molecular weight of 556.06 g/mol, XLogP of 4.41, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-ethyl-7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide is sourced from PubChem (CID 67201972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).