2-(3,4-dihydropyridin-5-yl)-6-(3-ethyl-4-fluorophenyl)-N-(5-iminohexyl)-8-methoxy-3-methyl-6,8a-dihydro-3H-quinolin-4-imine

C30H37FN4O — CID 123396232

IUPAC2-(3,4-dihydropyridin-5-yl)-6-(3-ethyl-4-fluorophenyl)-N-(5-iminohexyl)-8-methoxy-3-methyl-6,8a-dihydro-3H-quinolin-4-imine
SMILES[H]/N=C(\C)CCCC/N=C1/C2=CC(c3ccc(F)c(CC)c3)C=C(OC)C2N=C(C2=CN=CCC2)C1C
InChIInChI=1S/C30H37FN4O/c1-5-21-15-22(11-12-26(21)31)24-16-25-29(34-14-7-6-9-19(2)32)20(3)28(23-10-8-13-33-18-23)35-30(25)27(17-24)36-4/h11-13,15-18,20,24,30,32H,5-10,14H2,1-4H3/b32-19+,34-29+
InChIKeyCHOIFUMACRTSDW-VZNUECCESA-N
MW488.65 g/mol
LogP6.80
Rot. Bonds9

About 2-(3,4-dihydropyridin-5-yl)-6-(3-ethyl-4-fluorophenyl)-N-(5-iminohexyl)-8-methoxy-3-methyl-6,8a-dihydro-3H-quinolin-4-imine

2-(3,4-dihydropyridin-5-yl)-6-(3-ethyl-4-fluorophenyl)-N-(5-iminohexyl)-8-methoxy-3-methyl-6,8a-dihydro-3H-quinolin-4-imine (PubChem CID 123396232) has the molecular formula C30H37FN4O and a molecular weight of 488.65 g/mol. Its IUPAC name is 2-(3,4-dihydropyridin-5-yl)-6-(3-ethyl-4-fluorophenyl)-N-(5-iminohexyl)-8-methoxy-3-methyl-6,8a-dihydro-3H-quinolin-4-imine.

Molecular Properties

Compound Name2-(3,4-dihydropyridin-5-yl)-6-(3-ethyl-4-fluorophenyl)-N-(5-iminohexyl)-8-methoxy-3-methyl-6,8a-dihydro-3H-quinolin-4-imine
PubChem CID123396232
Molecular FormulaC30H37FN4O
Molecular Weight488.65 g/mol
Exact Mass488.30
IUPAC Name2-(3,4-dihydropyridin-5-yl)-6-(3-ethyl-4-fluorophenyl)-N-(5-iminohexyl)-8-methoxy-3-methyl-6,8a-dihydro-3H-quinolin-4-imine
SMILES[H]/N=C(\C)CCCC/N=C1/C2=CC(c3ccc(F)c(CC)c3)C=C(OC)C2N=C(C2=CN=CCC2)C1C
InChIInChI=1S/C30H37FN4O/c1-5-21-15-22(11-12-26(21)31)24-16-25-29(34-14-7-6-9-19(2)32)20(3)28(23-10-8-13-33-18-23)35-30(25)27(17-24)36-4/h11-13,15-18,20,24,30,32H,5-10,14H2,1-4H3/b32-19+,34-29+
InChIKeyCHOIFUMACRTSDW-VZNUECCESA-N
XLogP6.80
TPSA70.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2,4-Difluorophenyl)-6-[1-(3,4-dihydropyridin-5-yl)ethylideneamino]-5-methoxycyclohexa-2,4-dien-1-yl]pentan-1-ol
CID 123244007
6-(3,4-difluorophenyl)-2-(2,5-dihydropyridin-3-yl)-8-methoxy-3-methyl-N-(2,2,2-trifluoroethyl)-6,8a-dihydro-3H-quinolin-4-imine
CID 123520710
N-cyclohexyl-2-(3,4-dihydropyridin-5-yl)-6-(2-fluorophenyl)-8-methoxy-2,3,4a,8a-tetrahydro-1H-quinolin-4-imine
CID 123871197
N-butyl-2-cyclohexa-1,3-dien-1-yl-6-(3-fluorophenyl)-8-methoxy-6,7,8,8a-tetrahydro-3H-quinolin-4-imine
CID 123927495

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydropyridin-5-yl)-6-(3-ethyl-4-fluorophenyl)-N-(5-iminohexyl)-8-methoxy-3-methyl-6,8a-dihydro-3H-quinolin-4-imine?
The IUPAC name of 2-(3,4-dihydropyridin-5-yl)-6-(3-ethyl-4-fluorophenyl)-N-(5-iminohexyl)-8-methoxy-3-methyl-6,8a-dihydro-3H-quinolin-4-imine (CID 123396232) is 2-(3,4-dihydropyridin-5-yl)-6-(3-ethyl-4-fluorophenyl)-N-(5-iminohexyl)-8-methoxy-3-methyl-6,8a-dihydro-3H-quinolin-4-imine.
What is the SMILES notation for 2-(3,4-dihydropyridin-5-yl)-6-(3-ethyl-4-fluorophenyl)-N-(5-iminohexyl)-8-methoxy-3-methyl-6,8a-dihydro-3H-quinolin-4-imine?
The canonical SMILES for 2-(3,4-dihydropyridin-5-yl)-6-(3-ethyl-4-fluorophenyl)-N-(5-iminohexyl)-8-methoxy-3-methyl-6,8a-dihydro-3H-quinolin-4-imine is [H]/N=C(\C)CCCC/N=C1/C2=CC(c3ccc(F)c(CC)c3)C=C(OC)C2N=C(C2=CN=CCC2)C1C.
What is the InChIKey of 2-(3,4-dihydropyridin-5-yl)-6-(3-ethyl-4-fluorophenyl)-N-(5-iminohexyl)-8-methoxy-3-methyl-6,8a-dihydro-3H-quinolin-4-imine?
The InChIKey is CHOIFUMACRTSDW-VZNUECCESA-N. The full InChI is InChI=1S/C30H37FN4O/c1-5-21-15-22(11-12-26(21)31)24-16-25-29(34-14-7-6-9-19(2)32)20(3)28(23-10-8-13-33-18-23)35-30(25)27(17-24)36-4/h11-13,15-18,20,24,30,32H,5-10,14H2,1-4H3/b32-19+,34-29+.
What are the key properties of 2-(3,4-dihydropyridin-5-yl)-6-(3-ethyl-4-fluorophenyl)-N-(5-iminohexyl)-8-methoxy-3-methyl-6,8a-dihydro-3H-quinolin-4-imine?
2-(3,4-dihydropyridin-5-yl)-6-(3-ethyl-4-fluorophenyl)-N-(5-iminohexyl)-8-methoxy-3-methyl-6,8a-dihydro-3H-quinolin-4-imine has a molecular weight of 488.65 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydropyridin-5-yl)-6-(3-ethyl-4-fluorophenyl)-N-(5-iminohexyl)-8-methoxy-3-methyl-6,8a-dihydro-3H-quinolin-4-imine is sourced from PubChem (CID 123396232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).