ethyl 3-[2-methoxy-5-(oxan-4-yl)phenyl]-2-methyl-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate

C33H44N4O5 — CID 162466174

About ethyl 3-[2-methoxy-5-(oxan-4-yl)phenyl]-2-methyl-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate

ethyl 3-[2-methoxy-5-(oxan-4-yl)phenyl]-2-methyl-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate (PubChem CID 162466174) has the molecular formula C33H44N4O5 and a molecular weight of 576.74 g/mol. Its IUPAC name is ethyl 3-[2-methoxy-5-(oxan-4-yl)phenyl]-2-methyl-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-methoxy-5-(oxan-4-yl)phenyl]-2-methyl-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate
• PubChem CID: 162466174
• Molecular Formula: C33H44N4O5
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.33
• IUPAC Name: ethyl 3-[2-methoxy-5-(oxan-4-yl)phenyl]-2-methyl-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate
• SMILES: CCOC(=O)C(C)C(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(C)n1)c1cc(C2CCOCC2)ccc1OC
• InChI: InChI=1S/C33H44N4O5/c1-5-41-33(38)22(2)28(29-19-25(9-11-30(29)39-4)23-12-16-40-17-13-23)20-27-21-31(37(3)36-27)42-18-14-26-10-8-24-7-6-15-34-32(24)35-26/h8-11,19,21-23,28H,5-7,12-18,20H2,1-4H3,(H,34,35)
• InChIKey: FOWDQKXTADEZJC-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 96.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-methoxy-5-(oxan-4-yl)phenyl]-2-methyl-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate?

The IUPAC name of ethyl 3-[2-methoxy-5-(oxan-4-yl)phenyl]-2-methyl-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate (CID 162466174) is ethyl 3-[2-methoxy-5-(oxan-4-yl)phenyl]-2-methyl-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate.

What is the SMILES notation for ethyl 3-[2-methoxy-5-(oxan-4-yl)phenyl]-2-methyl-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate?

The canonical SMILES for ethyl 3-[2-methoxy-5-(oxan-4-yl)phenyl]-2-methyl-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate is CCOC(=O)C(C)C(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(C)n1)c1cc(C2CCOCC2)ccc1OC.

What is the InChIKey of ethyl 3-[2-methoxy-5-(oxan-4-yl)phenyl]-2-methyl-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate?

The InChIKey is FOWDQKXTADEZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O5/c1-5-41-33(38)22(2)28(29-19-25(9-11-30(29)39-4)23-12-16-40-17-13-23)20-27-21-31(37(3)36-27)42-18-14-26-10-8-24-7-6-15-34-32(24)35-26/h8-11,19,21-23,28H,5-7,12-18,20H2,1-4H3,(H,34,35).

What are the key properties of ethyl 3-[2-methoxy-5-(oxan-4-yl)phenyl]-2-methyl-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate?

ethyl 3-[2-methoxy-5-(oxan-4-yl)phenyl]-2-methyl-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate has a molecular weight of 576.74 g/mol, XLogP of 5.22, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-methoxy-5-(oxan-4-yl)phenyl]-2-methyl-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate is sourced from PubChem (CID 162466174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).