4-(4-chloro-5-methoxy-2-methylanilino)-7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile

C29H29ClN4O4 — CID 5330435

IUPAC4-(4-chloro-5-methoxy-2-methylanilino)-7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCOCC5)c(OC)cc4cc23)c(C)cc1Cl
InChIInChI=1S/C29H29ClN4O4/c1-18-10-23(30)26(35-2)15-24(18)33-29-21(16-31)17-32-25-12-20-14-28(27(36-3)13-19(20)11-22(25)29)38-9-6-34-4-7-37-8-5-34/h10-15,17H,4-9H2,1-3H3,(H,32,33)
InChIKeyCFGXCBZBBBSXAD-UHFFFAOYSA-N
MW533.03 g/mol
LogP5.69
Rot. Bonds8

About 4-(4-chloro-5-methoxy-2-methylanilino)-7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile

4-(4-chloro-5-methoxy-2-methylanilino)-7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile (PubChem CID 5330435) has the molecular formula C29H29ClN4O4 and a molecular weight of 533.03 g/mol. Its IUPAC name is 4-(4-chloro-5-methoxy-2-methylanilino)-7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-chloro-5-methoxy-2-methylanilino)-7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile
PubChem CID5330435
Molecular FormulaC29H29ClN4O4
Molecular Weight533.03 g/mol
Exact Mass532.19
IUPAC Name4-(4-chloro-5-methoxy-2-methylanilino)-7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCOCC5)c(OC)cc4cc23)c(C)cc1Cl
InChIInChI=1S/C29H29ClN4O4/c1-18-10-23(30)26(35-2)15-24(18)33-29-21(16-31)17-32-25-12-20-14-28(27(36-3)13-19(20)11-22(25)29)38-9-6-34-4-7-37-8-5-34/h10-15,17H,4-9H2,1-3H3,(H,32,33)
InChIKeyCFGXCBZBBBSXAD-UHFFFAOYSA-N
XLogP5.69
TPSA88.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.03
LogP ≤ 55.69
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-5-methoxy-2-methylanilino)-7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile?
The IUPAC name of 4-(4-chloro-5-methoxy-2-methylanilino)-7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile (CID 5330435) is 4-(4-chloro-5-methoxy-2-methylanilino)-7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-chloro-5-methoxy-2-methylanilino)-7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile?
The canonical SMILES for 4-(4-chloro-5-methoxy-2-methylanilino)-7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCOCC5)c(OC)cc4cc23)c(C)cc1Cl.
What is the InChIKey of 4-(4-chloro-5-methoxy-2-methylanilino)-7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile?
The InChIKey is CFGXCBZBBBSXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O4/c1-18-10-23(30)26(35-2)15-24(18)33-29-21(16-31)17-32-25-12-20-14-28(27(36-3)13-19(20)11-22(25)29)38-9-6-34-4-7-37-8-5-34/h10-15,17H,4-9H2,1-3H3,(H,32,33).
What are the key properties of 4-(4-chloro-5-methoxy-2-methylanilino)-7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile?
4-(4-chloro-5-methoxy-2-methylanilino)-7-methoxy-8-(2-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile has a molecular weight of 533.03 g/mol, XLogP of 5.69, 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-morpholin-4-ylethoxy)benzo[g]quinoline-3-carbonitrile is sourced from PubChem (CID 5330435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).