4-(1-adamantyl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]quinoline-2-carboxamide

C27H27N3O2 — CID 16727761

IUPAC4-(1-adamantyl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]quinoline-2-carboxamide
SMILESO=C(N/N=C/c1cccc(O)c1)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1
InChIInChI=1S/C27H27N3O2/c31-21-5-3-4-17(11-21)16-28-30-26(32)25-12-23(22-6-1-2-7-24(22)29-25)27-13-18-8-19(14-27)10-20(9-18)15-27/h1-7,11-12,16,18-20,31H,8-10,13-15H2,(H,30,32)/b28-16+
InChIKeyAFIZYVRTENZJOX-LQKURTRISA-N
MW425.53 g/mol
LogP5.17
Rot. Bonds4

About 4-(1-adamantyl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]quinoline-2-carboxamide

4-(1-adamantyl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]quinoline-2-carboxamide (PubChem CID 16727761) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-(1-adamantyl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]quinoline-2-carboxamide.

Molecular Properties

Compound Name4-(1-adamantyl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]quinoline-2-carboxamide
PubChem CID16727761
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name4-(1-adamantyl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]quinoline-2-carboxamide
SMILESO=C(N/N=C/c1cccc(O)c1)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1
InChIInChI=1S/C27H27N3O2/c31-21-5-3-4-17(11-21)16-28-30-26(32)25-12-23(22-6-1-2-7-24(22)29-25)27-13-18-8-19(14-27)10-20(9-18)15-27/h1-7,11-12,16,18-20,31H,8-10,13-15H2,(H,30,32)/b28-16+
InChIKeyAFIZYVRTENZJOX-LQKURTRISA-N
XLogP5.17
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]quinoline-2-carboxamide?
The IUPAC name of 4-(1-adamantyl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]quinoline-2-carboxamide (CID 16727761) is 4-(1-adamantyl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]quinoline-2-carboxamide.
What is the SMILES notation for 4-(1-adamantyl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]quinoline-2-carboxamide?
The canonical SMILES for 4-(1-adamantyl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]quinoline-2-carboxamide is O=C(N/N=C/c1cccc(O)c1)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1.
What is the InChIKey of 4-(1-adamantyl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]quinoline-2-carboxamide?
The InChIKey is AFIZYVRTENZJOX-LQKURTRISA-N. The full InChI is InChI=1S/C27H27N3O2/c31-21-5-3-4-17(11-21)16-28-30-26(32)25-12-23(22-6-1-2-7-24(22)29-25)27-13-18-8-19(14-27)10-20(9-18)15-27/h1-7,11-12,16,18-20,31H,8-10,13-15H2,(H,30,32)/b28-16+.
What are the key properties of 4-(1-adamantyl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]quinoline-2-carboxamide?
4-(1-adamantyl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]quinoline-2-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]quinoline-2-carboxamide is sourced from PubChem (CID 16727761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).