2-aminopyridine-3-carbaldehyde;ethyl 2-(1H-1,8-naphthyridin-2-ylidene)acetate;ethyl 2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetate;2-methyl-1,8-naphthyridine;propan-2-one;2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanol

C52H62N10O7 — CID 158405364

About 2-aminopyridine-3-carbaldehyde;ethyl 2-(1H-1,8-naphthyridin-2-ylidene)acetate;ethyl 2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetate;2-methyl-1,8-naphthyridine;propan-2-one;2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanol

2-aminopyridine-3-carbaldehyde;ethyl 2-(1H-1,8-naphthyridin-2-ylidene)acetate;ethyl 2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetate;2-methyl-1,8-naphthyridine;propan-2-one;2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanol (PubChem CID 158405364) has the molecular formula C52H62N10O7 and a molecular weight of 939.13 g/mol. Its IUPAC name is 2-aminopyridine-3-carbaldehyde;ethyl 2-(1H-1,8-naphthyridin-2-ylidene)acetate;ethyl 2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetate;2-methyl-1,8-naphthyridine;propan-2-one;2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanol.

Molecular Properties

• Compound Name: 2-aminopyridine-3-carbaldehyde;ethyl 2-(1H-1,8-naphthyridin-2-ylidene)acetate;ethyl 2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetate;2-methyl-1,8-naphthyridine;propan-2-one;2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanol
• PubChem CID: 158405364
• Molecular Formula: C52H62N10O7
• Molecular Weight: 939.13 g/mol
• Exact Mass: 938.48
• IUPAC Name: 2-aminopyridine-3-carbaldehyde;ethyl 2-(1H-1,8-naphthyridin-2-ylidene)acetate;ethyl 2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetate;2-methyl-1,8-naphthyridine;propan-2-one;2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanol
• SMILES: CC(C)=O.CCOC(=O)C=C1C=Cc2cccnc2N1.CCOC(=O)Cc1ccc2c(n1)NCCC2.Cc1ccc2cccnc2n1.Nc1ncccc1C=O.OCCc1ccc2c(n1)NCCC2
• InChI: InChI=1S/C12H16N2O2.C12H12N2O2.C10H14N2O.C9H8N2.C6H6N2O.C3H6O/c2*1-2-16-11(15)8-10-6-5-9-4-3-7-13-12(9)14-10;13-7-5-9-4-3-8-2-1-6-11-10(8)12-9;1-7-4-5-8-3-2-6-10-9(8)11-7;7-6-5(4-9)2-1-3-8-6;1-3(2)4/h5-6H,2-4,7-8H2,1H3,(H,13,14);3-8H,2H2,1H3,(H,13,14);3-4,13H,1-2,5-7H2,(H,11,12);2-6H,1H3;1-4H,(H2,7,8);1-2H3
• InChIKey: STWHZPHIOCZNPZ-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 246.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.13
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-aminopyridine-3-carbaldehyde;ethyl 2-(1H-1,8-naphthyridin-2-ylidene)acetate;ethyl 2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetate;2-methyl-1,8-naphthyridine;propan-2-one;2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanol?

The IUPAC name of 2-aminopyridine-3-carbaldehyde;ethyl 2-(1H-1,8-naphthyridin-2-ylidene)acetate;ethyl 2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetate;2-methyl-1,8-naphthyridine;propan-2-one;2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanol (CID 158405364) is 2-aminopyridine-3-carbaldehyde;ethyl 2-(1H-1,8-naphthyridin-2-ylidene)acetate;ethyl 2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetate;2-methyl-1,8-naphthyridine;propan-2-one;2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanol.

What is the SMILES notation for 2-aminopyridine-3-carbaldehyde;ethyl 2-(1H-1,8-naphthyridin-2-ylidene)acetate;ethyl 2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetate;2-methyl-1,8-naphthyridine;propan-2-one;2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanol?

The canonical SMILES for 2-aminopyridine-3-carbaldehyde;ethyl 2-(1H-1,8-naphthyridin-2-ylidene)acetate;ethyl 2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetate;2-methyl-1,8-naphthyridine;propan-2-one;2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanol is CC(C)=O.CCOC(=O)C=C1C=Cc2cccnc2N1.CCOC(=O)Cc1ccc2c(n1)NCCC2.Cc1ccc2cccnc2n1.Nc1ncccc1C=O.OCCc1ccc2c(n1)NCCC2.

What is the InChIKey of 2-aminopyridine-3-carbaldehyde;ethyl 2-(1H-1,8-naphthyridin-2-ylidene)acetate;ethyl 2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetate;2-methyl-1,8-naphthyridine;propan-2-one;2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanol?

The InChIKey is STWHZPHIOCZNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2.C12H12N2O2.C10H14N2O.C9H8N2.C6H6N2O.C3H6O/c2*1-2-16-11(15)8-10-6-5-9-4-3-7-13-12(9)14-10;13-7-5-9-4-3-8-2-1-6-11-10(8)12-9;1-7-4-5-8-3-2-6-10-9(8)11-7;7-6-5(4-9)2-1-3-8-6;1-3(2)4/h5-6H,2-4,7-8H2,1H3,(H,13,14);3-8H,2H2,1H3,(H,13,14);3-4,13H,1-2,5-7H2,(H,11,12);2-6H,1H3;1-4H,(H2,7,8);1-2H3.

What are the key properties of 2-aminopyridine-3-carbaldehyde;ethyl 2-(1H-1,8-naphthyridin-2-ylidene)acetate;ethyl 2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetate;2-methyl-1,8-naphthyridine;propan-2-one;2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanol?

2-aminopyridine-3-carbaldehyde;ethyl 2-(1H-1,8-naphthyridin-2-ylidene)acetate;ethyl 2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetate;2-methyl-1,8-naphthyridine;propan-2-one;2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanol has a molecular weight of 939.13 g/mol, XLogP of 7.50, 8 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminopyridine-3-carbaldehyde;ethyl 2-(1H-1,8-naphthyridin-2-ylidene)acetate;ethyl 2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetate;2-methyl-1,8-naphthyridine;propan-2-one;2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanol is sourced from PubChem (CID 158405364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).