methyl 2-phenyl-2-[3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazol-1-yl]pyrrolidin-1-yl]acetate

C26H31N5O2 — CID 135312371

About methyl 2-phenyl-2-[3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazol-1-yl]pyrrolidin-1-yl]acetate

methyl 2-phenyl-2-[3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazol-1-yl]pyrrolidin-1-yl]acetate (PubChem CID 135312371) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is methyl 2-phenyl-2-[3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazol-1-yl]pyrrolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-phenyl-2-[3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazol-1-yl]pyrrolidin-1-yl]acetate
• PubChem CID: 135312371
• Molecular Formula: C26H31N5O2
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.25
• IUPAC Name: methyl 2-phenyl-2-[3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazol-1-yl]pyrrolidin-1-yl]acetate
• SMILES: COC(=O)C(c1ccccc1)N1CCC(n2cc(CCc3ccc4c(n3)NCCC4)cn2)C1
• InChI: InChI=1S/C26H31N5O2/c1-33-26(32)24(20-6-3-2-4-7-20)30-15-13-23(18-30)31-17-19(16-28-31)9-11-22-12-10-21-8-5-14-27-25(21)29-22/h2-4,6-7,10,12,16-17,23-24H,5,8-9,11,13-15,18H2,1H3,(H,27,29)
• InChIKey: FUFNNRPZCPOQES-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-phenyl-2-[3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazol-1-yl]pyrrolidin-1-yl]acetate (CID 135312371) is methyl 2-phenyl-2-[3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazol-1-yl]pyrrolidin-1-yl]acetate.

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

The canonical SMILES for methyl 2-phenyl-2-[3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazol-1-yl]pyrrolidin-1-yl]acetate is COC(=O)C(c1ccccc1)N1CCC(n2cc(CCc3ccc4c(n3)NCCC4)cn2)C1.

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

The InChIKey is FUFNNRPZCPOQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-33-26(32)24(20-6-3-2-4-7-20)30-15-13-23(18-30)31-17-19(16-28-31)9-11-22-12-10-21-8-5-14-27-25(21)29-22/h2-4,6-7,10,12,16-17,23-24H,5,8-9,11,13-15,18H2,1H3,(H,27,29).

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

methyl 2-phenyl-2-[3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazol-1-yl]pyrrolidin-1-yl]acetate has a molecular weight of 445.57 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-phenyl-2-[3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazol-1-yl]pyrrolidin-1-yl]acetate is sourced from PubChem (CID 135312371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).