6-methoxy-4-[4-[(E)-C-methyl-N-[(E)-2-methylbut-2-enoxy]carbonimidoyl]anilino]-7-propan-2-yloxyquinoline-3-carbonitrile

C27H30N4O3 — CID 142929580

IUPAC6-methoxy-4-[4-[(E)-C-methyl-N-[(E)-2-methylbut-2-enoxy]carbonimidoyl]anilino]-7-propan-2-yloxyquinoline-3-carbonitrile
SMILESC/C=C(\C)CO/N=C(\C)c1ccc(Nc2c(C#N)cnc3cc(OC(C)C)c(OC)cc23)cc1
InChIInChI=1S/C27H30N4O3/c1-7-18(4)16-33-31-19(5)20-8-10-22(11-9-20)30-27-21(14-28)15-29-24-13-26(34-17(2)3)25(32-6)12-23(24)27/h7-13,15,17H,16H2,1-6H3,(H,29,30)/b18-7+,31-19+
InChIKeyBHVKINCLXOAJKH-WIFJTIRBSA-N
MW458.56 g/mol
LogP6.35
Rot. Bonds9

About 6-methoxy-4-[4-[(E)-C-methyl-N-[(E)-2-methylbut-2-enoxy]carbonimidoyl]anilino]-7-propan-2-yloxyquinoline-3-carbonitrile

6-methoxy-4-[4-[(E)-C-methyl-N-[(E)-2-methylbut-2-enoxy]carbonimidoyl]anilino]-7-propan-2-yloxyquinoline-3-carbonitrile (PubChem CID 142929580) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 6-methoxy-4-[4-[(E)-C-methyl-N-[(E)-2-methylbut-2-enoxy]carbonimidoyl]anilino]-7-propan-2-yloxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-methoxy-4-[4-[(E)-C-methyl-N-[(E)-2-methylbut-2-enoxy]carbonimidoyl]anilino]-7-propan-2-yloxyquinoline-3-carbonitrile
PubChem CID142929580
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name6-methoxy-4-[4-[(E)-C-methyl-N-[(E)-2-methylbut-2-enoxy]carbonimidoyl]anilino]-7-propan-2-yloxyquinoline-3-carbonitrile
SMILESC/C=C(\C)CO/N=C(\C)c1ccc(Nc2c(C#N)cnc3cc(OC(C)C)c(OC)cc23)cc1
InChIInChI=1S/C27H30N4O3/c1-7-18(4)16-33-31-19(5)20-8-10-22(11-9-20)30-27-21(14-28)15-29-24-13-26(34-17(2)3)25(32-6)12-23(24)27/h7-13,15,17H,16H2,1-6H3,(H,29,30)/b18-7+,31-19+
InChIKeyBHVKINCLXOAJKH-WIFJTIRBSA-N
XLogP6.35
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(Z)-N-[(3,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]anilino]-6-methoxy-7-propan-2-yloxyquinoline-3-carbonitrile
CID 10076212
4-(4-acetylanilino)-6-methoxy-7-propan-2-yloxyquinoline-3-carbonitrile
CID 91320455
4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328846
4-(4-ethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055598
4-(3-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328853
4-(3-chloro-4-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055597
4-(2,4-dihydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 22466547
7-(2-chloroethoxy)-4-(3-hydroxy-4-methylanilino)-6-methoxyquinoline-3-carbonitrile
CID 22466649
4-(2-hydroxy-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 22466676
4-(4-dodecoxy-3,5-dimethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5330471
7-methoxy-4-(4-propan-2-ylanilino)quinoline-3-carbonitrile;hydrochloride
CID 146055680
2-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]benzamide
CID 22466655

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-[4-[(E)-C-methyl-N-[(E)-2-methylbut-2-enoxy]carbonimidoyl]anilino]-7-propan-2-yloxyquinoline-3-carbonitrile?
The IUPAC name of 6-methoxy-4-[4-[(E)-C-methyl-N-[(E)-2-methylbut-2-enoxy]carbonimidoyl]anilino]-7-propan-2-yloxyquinoline-3-carbonitrile (CID 142929580) is 6-methoxy-4-[4-[(E)-C-methyl-N-[(E)-2-methylbut-2-enoxy]carbonimidoyl]anilino]-7-propan-2-yloxyquinoline-3-carbonitrile.
What is the SMILES notation for 6-methoxy-4-[4-[(E)-C-methyl-N-[(E)-2-methylbut-2-enoxy]carbonimidoyl]anilino]-7-propan-2-yloxyquinoline-3-carbonitrile?
The canonical SMILES for 6-methoxy-4-[4-[(E)-C-methyl-N-[(E)-2-methylbut-2-enoxy]carbonimidoyl]anilino]-7-propan-2-yloxyquinoline-3-carbonitrile is C/C=C(\C)CO/N=C(\C)c1ccc(Nc2c(C#N)cnc3cc(OC(C)C)c(OC)cc23)cc1.
What is the InChIKey of 6-methoxy-4-[4-[(E)-C-methyl-N-[(E)-2-methylbut-2-enoxy]carbonimidoyl]anilino]-7-propan-2-yloxyquinoline-3-carbonitrile?
The InChIKey is BHVKINCLXOAJKH-WIFJTIRBSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-7-18(4)16-33-31-19(5)20-8-10-22(11-9-20)30-27-21(14-28)15-29-24-13-26(34-17(2)3)25(32-6)12-23(24)27/h7-13,15,17H,16H2,1-6H3,(H,29,30)/b18-7+,31-19+.
What are the key properties of 6-methoxy-4-[4-[(E)-C-methyl-N-[(E)-2-methylbut-2-enoxy]carbonimidoyl]anilino]-7-propan-2-yloxyquinoline-3-carbonitrile?
6-methoxy-4-[4-[(E)-C-methyl-N-[(E)-2-methylbut-2-enoxy]carbonimidoyl]anilino]-7-propan-2-yloxyquinoline-3-carbonitrile has a molecular weight of 458.56 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-[4-[(E)-C-methyl-N-[(E)-2-methylbut-2-enoxy]carbonimidoyl]anilino]-7-propan-2-yloxyquinoline-3-carbonitrile is sourced from PubChem (CID 142929580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).