6,7-bis(2-methoxyethoxy)-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile

C25H29N3O7 — CID 5330109

IUPAC6,7-bis(2-methoxyethoxy)-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile
SMILESCOCCOc1cc2ncc(C#N)c(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OCCOC
InChIInChI=1S/C25H29N3O7/c1-29-6-8-34-20-12-18-19(13-21(20)35-9-7-30-2)27-15-16(14-26)24(18)28-17-10-22(31-3)25(33-5)23(11-17)32-4/h10-13,15H,6-9H2,1-5H3,(H,27,28)
InChIKeyBTBPPLGKNLXRGR-UHFFFAOYSA-N
MW483.52 g/mol
LogP3.93
Rot. Bonds13

About 6,7-bis(2-methoxyethoxy)-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile

6,7-bis(2-methoxyethoxy)-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile (PubChem CID 5330109) has the molecular formula C25H29N3O7 and a molecular weight of 483.52 g/mol. Its IUPAC name is 6,7-bis(2-methoxyethoxy)-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6,7-bis(2-methoxyethoxy)-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile
PubChem CID5330109
Molecular FormulaC25H29N3O7
Molecular Weight483.52 g/mol
Exact Mass483.20
IUPAC Name6,7-bis(2-methoxyethoxy)-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile
SMILESCOCCOc1cc2ncc(C#N)c(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OCCOC
InChIInChI=1S/C25H29N3O7/c1-29-6-8-34-20-12-18-19(13-21(20)35-9-7-30-2)27-15-16(14-26)24(18)28-17-10-22(31-3)25(33-5)23(11-17)32-4/h10-13,15H,6-9H2,1-5H3,(H,27,28)
InChIKeyBTBPPLGKNLXRGR-UHFFFAOYSA-N
XLogP3.93
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Cabozantinib
CID 25102847
Octaverine
CID 68363
7-Methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]-4-[(3,4,5-trimethoxyphenyl)amino]benzo[g]quinoline-3-carbonitrile
CID 5330444
7-Methoxy-8-[2-(morpholin-4-yl)ethoxy]-4-[(3,4,5-trimethoxyphenyl)amino]benzo[g]quinoline-3-carbonitrile
CID 5330445
Ki-23057
CID 9850161
6,7-Dimethoxy-4-[(3,4,5-trimethoxyphenyl)amino]quinoline-3-carbonitrile
CID 5330468
4-[(3-Bromophenyl)amino]-6,7-diethoxyquinoline-3-carbonitrile
CID 5328838
4-[(3-Chloro-4-fluorophenyl)amino]-6,7-diethoxyquinoline-3-carbonitrile
CID 5328839
4-[(3-Bromophenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328840
4-[(3-Chlorophenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328841
4-[(3,4-Dimethoxyphenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328843
4-[(3-Fluorophenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328844

Frequently Asked Questions

What is the IUPAC name of 6,7-bis(2-methoxyethoxy)-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
The IUPAC name of 6,7-bis(2-methoxyethoxy)-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile (CID 5330109) is 6,7-bis(2-methoxyethoxy)-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 6,7-bis(2-methoxyethoxy)-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
The canonical SMILES for 6,7-bis(2-methoxyethoxy)-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile is COCCOc1cc2ncc(C#N)c(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OCCOC.
What is the InChIKey of 6,7-bis(2-methoxyethoxy)-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
The InChIKey is BTBPPLGKNLXRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O7/c1-29-6-8-34-20-12-18-19(13-21(20)35-9-7-30-2)27-15-16(14-26)24(18)28-17-10-22(31-3)25(33-5)23(11-17)32-4/h10-13,15H,6-9H2,1-5H3,(H,27,28).
What are the key properties of 6,7-bis(2-methoxyethoxy)-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
6,7-bis(2-methoxyethoxy)-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile has a molecular weight of 483.52 g/mol, XLogP of 3.93, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(2-methoxyethoxy)-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 5330109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).