N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide

C25H23N3O — CID 129439488

IUPACN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NN=C[C@@H]3C[C@H]4C=C[C@H]3C4)c3ccccc3n2)cc1
InChIInChI=1S/C25H23N3O/c1-16-6-9-18(10-7-16)24-14-22(21-4-2-3-5-23(21)27-24)25(29)28-26-15-20-13-17-8-11-19(20)12-17/h2-11,14-15,17,19-20H,12-13H2,1H3,(H,28,29)/t17-,19-,20-/m0/s1
InChIKeyMIMQTSZUPNOIGL-IHPCNDPISA-N
MW381.48 g/mol
LogP5.14
Rot. Bonds4

About N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide

N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide (PubChem CID 129439488) has the molecular formula C25H23N3O and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
PubChem CID129439488
Molecular FormulaC25H23N3O
Molecular Weight381.48 g/mol
Exact Mass381.18
IUPAC NameN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NN=C[C@@H]3C[C@H]4C=C[C@H]3C4)c3ccccc3n2)cc1
InChIInChI=1S/C25H23N3O/c1-16-6-9-18(10-7-16)24-14-22(21-4-2-3-5-23(21)27-24)25(29)28-26-15-20-13-17-8-11-19(20)12-17/h2-11,14-15,17,19-20H,12-13H2,1H3,(H,28,29)/t17-,19-,20-/m0/s1
InChIKeyMIMQTSZUPNOIGL-IHPCNDPISA-N
XLogP5.14
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 22524950
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 6000209
2-(4-methylphenyl)-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide
CID 7933730
2-(4-methylphenyl)-N-[(Z)-thiophen-3-ylmethylideneamino]quinoline-4-carboxamide
CID 7933727
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 135533651
N-(cyclohexylideneamino)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 7933716
2-(4-methylphenyl)-N-[(Z)-1-phenylethylideneamino]quinoline-4-carboxamide
CID 6092876
2-(4-methylphenyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]quinoline-4-carboxamide
CID 7933711
N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 6884131
2-(4-fluorophenyl)-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]quinoline-4-carboxamide
CID 16553728
N-[(4-methylphenyl)methylideneamino]-2-pyridin-3-ylquinoline-4-carboxamide
CID 2082865
2-(4-chlorophenyl)-N-[(Z)-(4-chlorophenyl)methylideneamino]quinoline-4-carboxamide
CID 6018780

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide (CID 129439488) is N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide is Cc1ccc(-c2cc(C(=O)NN=C[C@@H]3C[C@H]4C=C[C@H]3C4)c3ccccc3n2)cc1.
What is the InChIKey of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide?
The InChIKey is MIMQTSZUPNOIGL-IHPCNDPISA-N. The full InChI is InChI=1S/C25H23N3O/c1-16-6-9-18(10-7-16)24-14-22(21-4-2-3-5-23(21)27-24)25(29)28-26-15-20-13-17-8-11-19(20)12-17/h2-11,14-15,17,19-20H,12-13H2,1H3,(H,28,29)/t17-,19-,20-/m0/s1.
What are the key properties of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide?
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 129439488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).