4-(4-chloro-5-methoxy-2-methylanilino)-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile

C30H32ClN5O3 — CID 5330436

IUPAC4-(4-chloro-5-methoxy-2-methylanilino)-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCN(C)CC5)c(OC)cc4cc23)c(C)cc1Cl
InChIInChI=1S/C30H32ClN5O3/c1-19-11-24(31)27(37-3)16-25(19)34-30-22(17-32)18-33-26-13-21-15-29(28(38-4)14-20(21)12-23(26)30)39-10-9-36-7-5-35(2)6-8-36/h11-16,18H,5-10H2,1-4H3,(H,33,34)
InChIKeyFGKLQUDQGKTRSU-UHFFFAOYSA-N
MW546.07 g/mol
LogP5.61
Rot. Bonds8

About 4-(4-chloro-5-methoxy-2-methylanilino)-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile

4-(4-chloro-5-methoxy-2-methylanilino)-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile (PubChem CID 5330436) has the molecular formula C30H32ClN5O3 and a molecular weight of 546.07 g/mol. Its IUPAC name is 4-(4-chloro-5-methoxy-2-methylanilino)-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-chloro-5-methoxy-2-methylanilino)-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile
PubChem CID5330436
Molecular FormulaC30H32ClN5O3
Molecular Weight546.07 g/mol
Exact Mass545.22
IUPAC Name4-(4-chloro-5-methoxy-2-methylanilino)-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCN(C)CC5)c(OC)cc4cc23)c(C)cc1Cl
InChIInChI=1S/C30H32ClN5O3/c1-19-11-24(31)27(37-3)16-25(19)34-30-22(17-32)18-33-26-13-21-15-29(28(38-4)14-20(21)12-23(26)30)39-10-9-36-7-5-35(2)6-8-36/h11-16,18H,5-10H2,1-4H3,(H,33,34)
InChIKeyFGKLQUDQGKTRSU-UHFFFAOYSA-N
XLogP5.61
TPSA82.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.07
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

Bosutinib
CID 5328940
4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinoline-3-carbonitrile
CID 5328931
4-[(2,4-Dichloro-5-methoxyphenyl)amino]-7-[3-(4-ethyl-1-piperazinyl)propoxy]-6-methoxy-3-quinolinecarbonitrile
CID 5328941
4-[(2,4-Dichloro-5-methoxyphenyl)amino]-7-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy}-6-methoxyquinoline-3-carbonitrile
CID 5328945
4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(1-methylpiperidin-4-yl)propoxy]quinoline-3-carbonitrile
CID 5330083
4-[(4-Chloro-5-methoxy-2-methylphenyl)amino]-7-methoxy-8-[2-(morpholin-4-yl)ethoxy]benzo[g]quinoline-3-carbonitrile
CID 5330435
4-(2,4-Dichloro-5-methoxyanilino)-7-methoxy-8-[2-(4-morpholinyl)ethoxy]benzo[g]quinoline-3-carbonitrile
CID 5330437
4-(2,4-Dichloro-5-methoxyanilino)-7-methoxy-8-[2-(4-methyl-1-piperazinyl)ethoxy]benzo[g]quinoline-3-carbonitrile
CID 5330438
4-[(2,4-Dichloro-5-methoxyphenyl)amino]-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile
CID 5330439
4-[(2-Chloro-5-methoxy-4-methylphenyl)amino]-7-methoxy-8-[2-(morpholin-4-yl)ethoxy]benzo[g]quinoline-3-carbonitrile
CID 5330440
4-[(2-Chloro-5-methoxy-4-methylphenyl)amino]-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile
CID 5330441
4-[(2-Chloro-4-fluoro-5-methoxyphenyl)amino]-7-methoxy-8-[2-(morpholin-4-yl)ethoxy]benzo[g]quinoline-3-carbonitrile
CID 5330442

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-5-methoxy-2-methylanilino)-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile?
The IUPAC name of 4-(4-chloro-5-methoxy-2-methylanilino)-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile (CID 5330436) is 4-(4-chloro-5-methoxy-2-methylanilino)-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-chloro-5-methoxy-2-methylanilino)-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile?
The canonical SMILES for 4-(4-chloro-5-methoxy-2-methylanilino)-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCN(C)CC5)c(OC)cc4cc23)c(C)cc1Cl.
What is the InChIKey of 4-(4-chloro-5-methoxy-2-methylanilino)-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile?
The InChIKey is FGKLQUDQGKTRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O3/c1-19-11-24(31)27(37-3)16-25(19)34-30-22(17-32)18-33-26-13-21-15-29(28(38-4)14-20(21)12-23(26)30)39-10-9-36-7-5-35(2)6-8-36/h11-16,18H,5-10H2,1-4H3,(H,33,34).
What are the key properties of 4-(4-chloro-5-methoxy-2-methylanilino)-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile?
4-(4-chloro-5-methoxy-2-methylanilino)-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile has a molecular weight of 546.07 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-5-methoxy-2-methylanilino)-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile is sourced from PubChem (CID 5330436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).