6-(3-aminopropoxy)-4-[4-(1,3-dioxol-2-ylmethoxy)anilino]-7-methoxyquinoline-3-carbonitrile

C24H24N4O5 — CID 142857793

IUPAC6-(3-aminopropoxy)-4-[4-(1,3-dioxol-2-ylmethoxy)anilino]-7-methoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3ccc(OCC4OC=CO4)cc3)c2cc1OCCCN
InChIInChI=1S/C24H24N4O5/c1-29-21-12-20-19(11-22(21)30-8-2-7-25)24(16(13-26)14-27-20)28-17-3-5-18(6-4-17)33-15-23-31-9-10-32-23/h3-6,9-12,14,23H,2,7-8,15,25H2,1H3,(H,27,28)
InChIKeyIEQDHVJXPDSCMA-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.81
Rot. Bonds10

About 6-(3-aminopropoxy)-4-[4-(1,3-dioxol-2-ylmethoxy)anilino]-7-methoxyquinoline-3-carbonitrile

6-(3-aminopropoxy)-4-[4-(1,3-dioxol-2-ylmethoxy)anilino]-7-methoxyquinoline-3-carbonitrile (PubChem CID 142857793) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is 6-(3-aminopropoxy)-4-[4-(1,3-dioxol-2-ylmethoxy)anilino]-7-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-(3-aminopropoxy)-4-[4-(1,3-dioxol-2-ylmethoxy)anilino]-7-methoxyquinoline-3-carbonitrile
PubChem CID142857793
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name6-(3-aminopropoxy)-4-[4-(1,3-dioxol-2-ylmethoxy)anilino]-7-methoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3ccc(OCC4OC=CO4)cc3)c2cc1OCCCN
InChIInChI=1S/C24H24N4O5/c1-29-21-12-20-19(11-22(21)30-8-2-7-25)24(16(13-26)14-27-20)28-17-3-5-18(6-4-17)33-15-23-31-9-10-32-23/h3-6,9-12,14,23H,2,7-8,15,25H2,1H3,(H,27,28)
InChIKeyIEQDHVJXPDSCMA-UHFFFAOYSA-N
XLogP3.81
TPSA120.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055598
4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328846
7-(2-chloroethoxy)-4-(3-hydroxy-4-methylanilino)-6-methoxyquinoline-3-carbonitrile
CID 22466649
4-(4-aminobutylamino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 156824049
4-(4-dodecoxy-3,5-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5330471
7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile
CID 21035063
4-(5-aminopentylamino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 156824040
4-(4-amino-3,5-diiodoanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 72700331
4-chloro-7-(3-chloropropoxy)-6-methoxyquinoline-3-carbonitrile;7-(3-chloropropoxy)-6-methoxy-4-[4-(1,2-thiazol-3-yloxy)anilino]quinoline-3-carbonitrile;4-(1,2-thiazol-3-yloxy)aniline
CID 161107350
4-[4-(3-fluorophenoxy)-3-methoxyanilino]-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile
CID 69053180
6-methoxy-4-[4-(2-methoxyphenoxy)anilino]-7-methylquinoline-3-carbonitrile
CID 142143779
4-(3-chloro-4-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055597

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopropoxy)-4-[4-(1,3-dioxol-2-ylmethoxy)anilino]-7-methoxyquinoline-3-carbonitrile?
The IUPAC name of 6-(3-aminopropoxy)-4-[4-(1,3-dioxol-2-ylmethoxy)anilino]-7-methoxyquinoline-3-carbonitrile (CID 142857793) is 6-(3-aminopropoxy)-4-[4-(1,3-dioxol-2-ylmethoxy)anilino]-7-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 6-(3-aminopropoxy)-4-[4-(1,3-dioxol-2-ylmethoxy)anilino]-7-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 6-(3-aminopropoxy)-4-[4-(1,3-dioxol-2-ylmethoxy)anilino]-7-methoxyquinoline-3-carbonitrile is COc1cc2ncc(C#N)c(Nc3ccc(OCC4OC=CO4)cc3)c2cc1OCCCN.
What is the InChIKey of 6-(3-aminopropoxy)-4-[4-(1,3-dioxol-2-ylmethoxy)anilino]-7-methoxyquinoline-3-carbonitrile?
The InChIKey is IEQDHVJXPDSCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-29-21-12-20-19(11-22(21)30-8-2-7-25)24(16(13-26)14-27-20)28-17-3-5-18(6-4-17)33-15-23-31-9-10-32-23/h3-6,9-12,14,23H,2,7-8,15,25H2,1H3,(H,27,28).
What are the key properties of 6-(3-aminopropoxy)-4-[4-(1,3-dioxol-2-ylmethoxy)anilino]-7-methoxyquinoline-3-carbonitrile?
6-(3-aminopropoxy)-4-[4-(1,3-dioxol-2-ylmethoxy)anilino]-7-methoxyquinoline-3-carbonitrile has a molecular weight of 448.48 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopropoxy)-4-[4-(1,3-dioxol-2-ylmethoxy)anilino]-7-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 142857793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).