7-[3-[2-cyanoethyl(methyl)amino]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide;4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinoline-3-carboxamide

C54H67N9O8 — CID 87881551

IUPAC7-[3-[2-cyanoethyl(methyl)amino]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide;4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinoline-3-carboxamide
SMILESCOc1cc2c(Nc3cccc(CO)c3C)c(C(N)=O)cnc2cc1OCCCN(C)CCC#N.COc1cc2c(Nc3cccc(CO)c3C)c(C(N)=O)cnc2cc1OCCCN1CCCCC1C
InChIInChI=1S/C28H36N4O4.C26H31N5O4/c1-18-8-4-5-11-32(18)12-7-13-36-26-15-24-21(14-25(26)35-3)27(22(16-30-24)28(29)34)31-23-10-6-9-20(17-33)19(23)2;1-17-18(16-32)7-4-8-21(17)30-25-19-13-23(34-3)24(14-22(19)29-15-20(25)26(28)33)35-12-6-11-31(2)10-5-9-27/h6,9-10,14-16,18,33H,4-5,7-8,11-13,17H2,1-3H3,(H2,29,34)(H,30,31);4,7-8,13-15,32H,5-6,10-12,16H2,1-3H3,(H2,28,33)(H,29,30)
InChIKeyPHIYCORXIASJQO-UHFFFAOYSA-N
MW970.18 g/mol
LogP8.03
Rot. Bonds22

About 7-[3-[2-cyanoethyl(methyl)amino]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide;4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinoline-3-carboxamide

7-[3-[2-cyanoethyl(methyl)amino]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide;4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinoline-3-carboxamide (PubChem CID 87881551) has the molecular formula C54H67N9O8 and a molecular weight of 970.18 g/mol. Its IUPAC name is 7-[3-[2-cyanoethyl(methyl)amino]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide;4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinoline-3-carboxamide.

Molecular Properties

Compound Name7-[3-[2-cyanoethyl(methyl)amino]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide;4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinoline-3-carboxamide
PubChem CID87881551
Molecular FormulaC54H67N9O8
Molecular Weight970.18 g/mol
Exact Mass969.51
IUPAC Name7-[3-[2-cyanoethyl(methyl)amino]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide;4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinoline-3-carboxamide
SMILESCOc1cc2c(Nc3cccc(CO)c3C)c(C(N)=O)cnc2cc1OCCCN(C)CCC#N.COc1cc2c(Nc3cccc(CO)c3C)c(C(N)=O)cnc2cc1OCCCN1CCCCC1C
InChIInChI=1S/C28H36N4O4.C26H31N5O4/c1-18-8-4-5-11-32(18)12-7-13-36-26-15-24-21(14-25(26)35-3)27(22(16-30-24)28(29)34)31-23-10-6-9-20(17-33)19(23)2;1-17-18(16-32)7-4-8-21(17)30-25-19-13-23(34-3)24(14-22(19)29-15-20(25)26(28)33)35-12-6-11-31(2)10-5-9-27/h6,9-10,14-16,18,33H,4-5,7-8,11-13,17H2,1-3H3,(H2,29,34)(H,30,31);4,7-8,13-15,32H,5-6,10-12,16H2,1-3H3,(H2,28,33)(H,29,30)
InChIKeyPHIYCORXIASJQO-UHFFFAOYSA-N
XLogP8.03
TPSA243.67 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500970.18
LogP ≤ 58.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[3-[2-cyanoethyl(methyl)amino]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide;4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinoline-3-carboxamide with MolForge

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Related Compounds

Tariquidar
CID 148201
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
CID 15511440
3-[(3-Cyano-6,7-dimethoxyquinolin-4-yl)amino]benzamide
CID 5328855
Quinostatin
CID 6620134
4-anilino-7-methoxy-N-methyl-6-[(4-methylpiperazin-1-yl)methoxy]quinoline-3-carboxamide
CID 162661735
4-(2-Fluoro-5-methylphenylamino)-6,7-dimethoxyquinoline-3-carboxamide
CID 10108847
6,7-Dimethoxy-4-[4-(4-phenoxy-phenylcarbamoyl)-piperazin-1-yl]-quinoline-3-carboxylic acid ethyl ester
CID 11157185
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4-fluorophenyl]quinoline-3-carboxamide
CID 15511441
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-5-fluorophenyl]quinoline-3-carboxamide
CID 15511442
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4-methylphenyl]quinoline-3-carboxamide
CID 15511445
6,7-Dimethoxy-4-(4-methoxyphenylamino)quinoline-3-carboxamide
CID 22170203
4-(2,3-Dimethylphenylamino)-6,7-dimethoxyquinoline-3-carboxamide
CID 22170285

Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-cyanoethyl(methyl)amino]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide;4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinoline-3-carboxamide?
The IUPAC name of 7-[3-[2-cyanoethyl(methyl)amino]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide;4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinoline-3-carboxamide (CID 87881551) is 7-[3-[2-cyanoethyl(methyl)amino]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide;4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinoline-3-carboxamide.
What is the SMILES notation for 7-[3-[2-cyanoethyl(methyl)amino]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide;4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinoline-3-carboxamide?
The canonical SMILES for 7-[3-[2-cyanoethyl(methyl)amino]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide;4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinoline-3-carboxamide is COc1cc2c(Nc3cccc(CO)c3C)c(C(N)=O)cnc2cc1OCCCN(C)CCC#N.COc1cc2c(Nc3cccc(CO)c3C)c(C(N)=O)cnc2cc1OCCCN1CCCCC1C.
What is the InChIKey of 7-[3-[2-cyanoethyl(methyl)amino]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide;4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinoline-3-carboxamide?
The InChIKey is PHIYCORXIASJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4.C26H31N5O4/c1-18-8-4-5-11-32(18)12-7-13-36-26-15-24-21(14-25(26)35-3)27(22(16-30-24)28(29)34)31-23-10-6-9-20(17-33)19(23)2;1-17-18(16-32)7-4-8-21(17)30-25-19-13-23(34-3)24(14-22(19)29-15-20(25)26(28)33)35-12-6-11-31(2)10-5-9-27/h6,9-10,14-16,18,33H,4-5,7-8,11-13,17H2,1-3H3,(H2,29,34)(H,30,31);4,7-8,13-15,32H,5-6,10-12,16H2,1-3H3,(H2,28,33)(H,29,30).
What are the key properties of 7-[3-[2-cyanoethyl(methyl)amino]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide;4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinoline-3-carboxamide?
7-[3-[2-cyanoethyl(methyl)amino]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide;4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinoline-3-carboxamide has a molecular weight of 970.18 g/mol, XLogP of 8.03, 22 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-cyanoethyl(methyl)amino]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide;4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinoline-3-carboxamide is sourced from PubChem (CID 87881551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).