3-(5-tert-butyl-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-N-oxobutanamide

C29H37N5O4 — CID 135227355

About 3-(5-tert-butyl-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-N-oxobutanamide

3-(5-tert-butyl-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-N-oxobutanamide (PubChem CID 135227355) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is 3-(5-tert-butyl-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-N-oxobutanamide.

Molecular Properties

• Compound Name: 3-(5-tert-butyl-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-N-oxobutanamide
• PubChem CID: 135227355
• Molecular Formula: C29H37N5O4
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.28
• IUPAC Name: 3-(5-tert-butyl-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-N-oxobutanamide
• SMILES: COc1ccc(C(C)(C)C)cc1C(CC(=O)N=O)Cc1cc(OCCc2ccc3c(n2)NCCC3)n(C)n1
• InChI: InChI=1S/C29H37N5O4/c1-29(2,3)21-9-11-25(37-5)24(17-21)20(16-26(35)33-36)15-23-18-27(34(4)32-23)38-14-12-22-10-8-19-7-6-13-30-28(19)31-22/h8-11,17-18,20H,6-7,12-16H2,1-5H3,(H,30,31)
• InChIKey: JZUBLYRLYLPBPU-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 107.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-N-oxobutanamide?

The IUPAC name of 3-(5-tert-butyl-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-N-oxobutanamide (CID 135227355) is 3-(5-tert-butyl-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-N-oxobutanamide.

What is the SMILES notation for 3-(5-tert-butyl-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-N-oxobutanamide?

The canonical SMILES for 3-(5-tert-butyl-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-N-oxobutanamide is COc1ccc(C(C)(C)C)cc1C(CC(=O)N=O)Cc1cc(OCCc2ccc3c(n2)NCCC3)n(C)n1.

What is the InChIKey of 3-(5-tert-butyl-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-N-oxobutanamide?

The InChIKey is JZUBLYRLYLPBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-29(2,3)21-9-11-25(37-5)24(17-21)20(16-26(35)33-36)15-23-18-27(34(4)32-23)38-14-12-22-10-8-19-7-6-13-30-28(19)31-22/h8-11,17-18,20H,6-7,12-16H2,1-5H3,(H,30,31).

What are the key properties of 3-(5-tert-butyl-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-N-oxobutanamide?

3-(5-tert-butyl-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-N-oxobutanamide has a molecular weight of 519.65 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-tert-butyl-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-N-oxobutanamide is sourced from PubChem (CID 135227355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).