N-cyclohexyl-4-ethenyl-2-[7-(1-fluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]cyclohexen-1-amine

C30H40FN5 — CID 137250390

IUPACN-cyclohexyl-4-ethenyl-2-[7-(1-fluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]cyclohexen-1-amine
SMILES[H]/N=C(\C1=C(NC2CCCCC2)CCC(C=C)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(C)F)cc21
InChIInChI=1S/C30H40FN5/c1-4-21-12-13-28(34-24-10-6-5-7-11-24)27(15-21)30(32)36-14-8-9-22-16-26(23-18-33-35(3)19-23)25(20(2)31)17-29(22)36/h4,16-21,24,32,34H,1,5-15H2,2-3H3/b32-30+
InChIKeyARYJCJFNPUDHFV-NHQGMKOOSA-N
MW489.68 g/mol
LogP7.01
Rot. Bonds6

About N-cyclohexyl-4-ethenyl-2-[7-(1-fluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]cyclohexen-1-amine

N-cyclohexyl-4-ethenyl-2-[7-(1-fluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]cyclohexen-1-amine (PubChem CID 137250390) has the molecular formula C30H40FN5 and a molecular weight of 489.68 g/mol. Its IUPAC name is N-cyclohexyl-4-ethenyl-2-[7-(1-fluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]cyclohexen-1-amine.

Molecular Properties

Compound NameN-cyclohexyl-4-ethenyl-2-[7-(1-fluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]cyclohexen-1-amine
PubChem CID137250390
Molecular FormulaC30H40FN5
Molecular Weight489.68 g/mol
Exact Mass489.33
IUPAC NameN-cyclohexyl-4-ethenyl-2-[7-(1-fluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]cyclohexen-1-amine
SMILES[H]/N=C(\C1=C(NC2CCCCC2)CCC(C=C)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(C)F)cc21
InChIInChI=1S/C30H40FN5/c1-4-21-12-13-28(34-24-10-6-5-7-11-24)27(15-21)30(32)36-14-8-9-22-16-26(23-18-33-35(3)19-23)25(20(2)31)17-29(22)36/h4,16-21,24,32,34H,1,5-15H2,2-3H3/b32-30+
InChIKeyARYJCJFNPUDHFV-NHQGMKOOSA-N
XLogP7.01
TPSA56.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.68
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-ethenyl-2-[7-(1-fluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]cyclohexen-1-amine?
The IUPAC name of N-cyclohexyl-4-ethenyl-2-[7-(1-fluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]cyclohexen-1-amine (CID 137250390) is N-cyclohexyl-4-ethenyl-2-[7-(1-fluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]cyclohexen-1-amine.
What is the SMILES notation for N-cyclohexyl-4-ethenyl-2-[7-(1-fluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]cyclohexen-1-amine?
The canonical SMILES for N-cyclohexyl-4-ethenyl-2-[7-(1-fluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]cyclohexen-1-amine is [H]/N=C(\C1=C(NC2CCCCC2)CCC(C=C)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(C)F)cc21.
What is the InChIKey of N-cyclohexyl-4-ethenyl-2-[7-(1-fluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]cyclohexen-1-amine?
The InChIKey is ARYJCJFNPUDHFV-NHQGMKOOSA-N. The full InChI is InChI=1S/C30H40FN5/c1-4-21-12-13-28(34-24-10-6-5-7-11-24)27(15-21)30(32)36-14-8-9-22-16-26(23-18-33-35(3)19-23)25(20(2)31)17-29(22)36/h4,16-21,24,32,34H,1,5-15H2,2-3H3/b32-30+.
What are the key properties of N-cyclohexyl-4-ethenyl-2-[7-(1-fluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]cyclohexen-1-amine?
N-cyclohexyl-4-ethenyl-2-[7-(1-fluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]cyclohexen-1-amine has a molecular weight of 489.68 g/mol, XLogP of 7.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-ethenyl-2-[7-(1-fluoroethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]cyclohexen-1-amine is sourced from PubChem (CID 137250390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).