N-(6-benzyl-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl)-3-(4-hydroxy-2-methylphenyl)-2-(methylideneamino)propanamide

C26H28N4O2 — CID 142306739

IUPACN-(6-benzyl-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl)-3-(4-hydroxy-2-methylphenyl)-2-(methylideneamino)propanamide
SMILESC=NC(Cc1ccc(O)cc1C)C(=O)NC1CCNc2ncc(Cc3ccccc3)cc21
InChIInChI=1S/C26H28N4O2/c1-17-12-21(31)9-8-20(17)15-24(27-2)26(32)30-23-10-11-28-25-22(23)14-19(16-29-25)13-18-6-4-3-5-7-18/h3-9,12,14,16,23-24,31H,2,10-11,13,15H2,1H3,(H,28,29)(H,30,32)
InChIKeyMDKWDMXRBHMSHH-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.97
Rot. Bonds7

About N-(6-benzyl-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl)-3-(4-hydroxy-2-methylphenyl)-2-(methylideneamino)propanamide

N-(6-benzyl-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl)-3-(4-hydroxy-2-methylphenyl)-2-(methylideneamino)propanamide (PubChem CID 142306739) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-(6-benzyl-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl)-3-(4-hydroxy-2-methylphenyl)-2-(methylideneamino)propanamide.

Molecular Properties

Compound NameN-(6-benzyl-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl)-3-(4-hydroxy-2-methylphenyl)-2-(methylideneamino)propanamide
PubChem CID142306739
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC NameN-(6-benzyl-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl)-3-(4-hydroxy-2-methylphenyl)-2-(methylideneamino)propanamide
SMILESC=NC(Cc1ccc(O)cc1C)C(=O)NC1CCNc2ncc(Cc3ccccc3)cc21
InChIInChI=1S/C26H28N4O2/c1-17-12-21(31)9-8-20(17)15-24(27-2)26(32)30-23-10-11-28-25-22(23)14-19(16-29-25)13-18-6-4-3-5-7-18/h3-9,12,14,16,23-24,31H,2,10-11,13,15H2,1H3,(H,28,29)(H,30,32)
InChIKeyMDKWDMXRBHMSHH-UHFFFAOYSA-N
XLogP3.97
TPSA86.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-benzyl-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl)-3-(4-hydroxy-2-methylphenyl)-2-(methylideneamino)propanamide?
The IUPAC name of N-(6-benzyl-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl)-3-(4-hydroxy-2-methylphenyl)-2-(methylideneamino)propanamide (CID 142306739) is N-(6-benzyl-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl)-3-(4-hydroxy-2-methylphenyl)-2-(methylideneamino)propanamide.
What is the SMILES notation for N-(6-benzyl-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl)-3-(4-hydroxy-2-methylphenyl)-2-(methylideneamino)propanamide?
The canonical SMILES for N-(6-benzyl-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl)-3-(4-hydroxy-2-methylphenyl)-2-(methylideneamino)propanamide is C=NC(Cc1ccc(O)cc1C)C(=O)NC1CCNc2ncc(Cc3ccccc3)cc21.
What is the InChIKey of N-(6-benzyl-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl)-3-(4-hydroxy-2-methylphenyl)-2-(methylideneamino)propanamide?
The InChIKey is MDKWDMXRBHMSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-17-12-21(31)9-8-20(17)15-24(27-2)26(32)30-23-10-11-28-25-22(23)14-19(16-29-25)13-18-6-4-3-5-7-18/h3-9,12,14,16,23-24,31H,2,10-11,13,15H2,1H3,(H,28,29)(H,30,32).
What are the key properties of N-(6-benzyl-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl)-3-(4-hydroxy-2-methylphenyl)-2-(methylideneamino)propanamide?
N-(6-benzyl-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl)-3-(4-hydroxy-2-methylphenyl)-2-(methylideneamino)propanamide has a molecular weight of 428.54 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-benzyl-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl)-3-(4-hydroxy-2-methylphenyl)-2-(methylideneamino)propanamide is sourced from PubChem (CID 142306739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).