4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-7-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-N-methylquinoline-6-carboxamide

C26H32ClN5O5 — CID 66965711

IUPAC4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-7-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-N-methylquinoline-6-carboxamide
SMILESCCN(CC)C[C@H](O)COc1cc2nccc(Oc3ccc(NC(=O)NC)c(Cl)c3)c2cc1C(=O)NC
InChIInChI=1S/C26H32ClN5O5/c1-5-32(6-2)14-16(33)15-36-24-13-22-18(12-19(24)25(34)28-3)23(9-10-30-22)37-17-7-8-21(20(27)11-17)31-26(35)29-4/h7-13,16,33H,5-6,14-15H2,1-4H3,(H,28,34)(H2,29,31,35)/t16-/m0/s1
InChIKeyFFCCMAUPUSVFSW-INIZCTEOSA-N
MW530.03 g/mol
LogP3.87
Rot. Bonds11

About 4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-7-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-N-methylquinoline-6-carboxamide

4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-7-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-N-methylquinoline-6-carboxamide (PubChem CID 66965711) has the molecular formula C26H32ClN5O5 and a molecular weight of 530.03 g/mol. Its IUPAC name is 4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-7-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-N-methylquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-7-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-N-methylquinoline-6-carboxamide
PubChem CID66965711
Molecular FormulaC26H32ClN5O5
Molecular Weight530.03 g/mol
Exact Mass529.21
IUPAC Name4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-7-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-N-methylquinoline-6-carboxamide
SMILESCCN(CC)C[C@H](O)COc1cc2nccc(Oc3ccc(NC(=O)NC)c(Cl)c3)c2cc1C(=O)NC
InChIInChI=1S/C26H32ClN5O5/c1-5-32(6-2)14-16(33)15-36-24-13-22-18(12-19(24)25(34)28-3)23(9-10-30-22)37-17-7-8-21(20(27)11-17)31-26(35)29-4/h7-13,16,33H,5-6,14-15H2,1-4H3,(H,28,34)(H2,29,31,35)/t16-/m0/s1
InChIKeyFFCCMAUPUSVFSW-INIZCTEOSA-N
XLogP3.87
TPSA125.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.03
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-7-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-N-methylquinoline-6-carboxamide with MolForge

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Related Compounds

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-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea
CID 58931459
[2-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid
CID 155172684
4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-ethyl-7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide
CID 67201972
4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-N-(2-ethoxyethyl)-7-methoxyquinoline-6-carboxamide
CID 11612547
4-[3-chloro-4-[(1-methylpyrazol-4-yl)carbamoylamino]phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide
CID 138706789
4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide
CID 11591781
4-[3-chloro-4-[[ethylamino(hydroxy)methyl]amino]phenoxy]-N,7-dimethoxyquinoline-6-carboxamide
CID 163479477
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N,7-dimethoxyquinoline-6-carboxamide
CID 10049743
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-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide
CID 145166681

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-7-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-N-methylquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-7-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-N-methylquinoline-6-carboxamide (CID 66965711) is 4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-7-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-N-methylquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-7-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-N-methylquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-7-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-N-methylquinoline-6-carboxamide is CCN(CC)C[C@H](O)COc1cc2nccc(Oc3ccc(NC(=O)NC)c(Cl)c3)c2cc1C(=O)NC.
What is the InChIKey of 4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-7-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-N-methylquinoline-6-carboxamide?
The InChIKey is FFCCMAUPUSVFSW-INIZCTEOSA-N. The full InChI is InChI=1S/C26H32ClN5O5/c1-5-32(6-2)14-16(33)15-36-24-13-22-18(12-19(24)25(34)28-3)23(9-10-30-22)37-17-7-8-21(20(27)11-17)31-26(35)29-4/h7-13,16,33H,5-6,14-15H2,1-4H3,(H,28,34)(H2,29,31,35)/t16-/m0/s1.
What are the key properties of 4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-7-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-N-methylquinoline-6-carboxamide?
4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-7-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-N-methylquinoline-6-carboxamide has a molecular weight of 530.03 g/mol, XLogP of 3.87, 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-(methylcarbamoylamino)phenoxy]-7-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-N-methylquinoline-6-carboxamide is sourced from PubChem (CID 66965711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).