4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide

C27H32ClN5O4 — CID 11591781

IUPAC4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide
SMILESCCNC(=O)Nc1ccc(Oc2ccnc3cc(OCC4CCN(C)CC4)c(C(=O)NC)cc23)cc1Cl
InChIInChI=1S/C27H32ClN5O4/c1-4-30-27(35)32-22-6-5-18(13-21(22)28)37-24-7-10-31-23-15-25(20(14-19(23)24)26(34)29-2)36-16-17-8-11-33(3)12-9-17/h5-7,10,13-15,17H,4,8-9,11-12,16H2,1-3H3,(H,29,34)(H2,30,32,35)
InChIKeyULTNEGSOZDDAKN-UHFFFAOYSA-N
MW526.04 g/mol
LogP4.90
Rot. Bonds8

About 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide

4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide (PubChem CID 11591781) has the molecular formula C27H32ClN5O4 and a molecular weight of 526.04 g/mol. Its IUPAC name is 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide
PubChem CID11591781
Molecular FormulaC27H32ClN5O4
Molecular Weight526.04 g/mol
Exact Mass525.21
IUPAC Name4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide
SMILESCCNC(=O)Nc1ccc(Oc2ccnc3cc(OCC4CCN(C)CC4)c(C(=O)NC)cc23)cc1Cl
InChIInChI=1S/C27H32ClN5O4/c1-4-30-27(35)32-22-6-5-18(13-21(22)28)37-24-7-10-31-23-15-25(20(14-19(23)24)26(34)29-2)36-16-17-8-11-33(3)12-9-17/h5-7,10,13-15,17H,4,8-9,11-12,16H2,1-3H3,(H,29,34)(H2,30,32,35)
InChIKeyULTNEGSOZDDAKN-UHFFFAOYSA-N
XLogP4.90
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.04
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide with MolForge

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Related Compounds

4-[3-chloro-4-(2-oxobutyl)phenoxy]-N-ethyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide
CID 58272202
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-(cyclopropylcarbamoylamino)phenoxy]-N-ethyl-7-(2-methoxyethoxy)quinoline-6-carboxamide
CID 22936717
1-[2-chloro-4-[6-cyano-7-(oxiran-2-ylmethoxy)quinolin-4-yl]oxyphenyl]-3-ethylurea
CID 22936258
N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-6-yl]formamide
CID 58272638
tert-butyl 4-[[4-[3-chloro-4-(2-oxobutyl)phenoxy]-6-(methylcarbamoyl)quinolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 58272464
4-[3-chloro-4-[(1-methylpyrazol-4-yl)carbamoylamino]phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide
CID 138706789
4-[2-amino-3-chloro-4-(ethylamino)-5-formylphenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide
CID 16735411
4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-cyanoethyl)-7-methoxyquinoline-6-carboxamide
CID 16718953
[2-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid
CID 155172684
4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-7-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-N-methylquinoline-6-carboxamide
CID 66965711
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid
CID 58931191

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide (CID 11591781) is 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide is CCNC(=O)Nc1ccc(Oc2ccnc3cc(OCC4CCN(C)CC4)c(C(=O)NC)cc23)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide?
The InChIKey is ULTNEGSOZDDAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O4/c1-4-30-27(35)32-22-6-5-18(13-21(22)28)37-24-7-10-31-23-15-25(20(14-19(23)24)26(34)29-2)36-16-17-8-11-33(3)12-9-17/h5-7,10,13-15,17H,4,8-9,11-12,16H2,1-3H3,(H,29,34)(H2,30,32,35).
What are the key properties of 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide?
4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide has a molecular weight of 526.04 g/mol, XLogP of 4.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide is sourced from PubChem (CID 11591781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).