methyl (3R)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate

C34H47N7O2 — CID 171807669

About methyl (3R)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate

methyl (3R)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate (PubChem CID 171807669) has the molecular formula C34H47N7O2 and a molecular weight of 585.80 g/mol. Its IUPAC name is methyl (3R)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
• PubChem CID: 171807669
• Molecular Formula: C34H47N7O2
• Molecular Weight: 585.80 g/mol
• Exact Mass: 585.38
• IUPAC Name: methyl (3R)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
• SMILES: COC(=O)C[C@@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cc(N2CCNCC2)cc(-n2nc(C)cc2C)c1
• InChI: InChI=1S/C34H47N7O2/c1-24-17-25(2)41(38-24)32-19-28(18-31(21-32)40-15-12-35-13-16-40)29(20-33(42)43-3)23-39-14-10-26(22-39)6-8-30-9-7-27-5-4-11-36-34(27)37-30/h7,9,17-19,21,26,29,35H,4-6,8,10-16,20,22-23H2,1-3H3,(H,36,37)/t26-,29+/m1/s1
• InChIKey: GTFVKHKDYFBZPI-UHSQPCAPSA-N
• XLogP: 4.25
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.80
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?

The IUPAC name of methyl (3R)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate (CID 171807669) is methyl (3R)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate.

What is the SMILES notation for methyl (3R)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?

The canonical SMILES for methyl (3R)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate is COC(=O)C[C@@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cc(N2CCNCC2)cc(-n2nc(C)cc2C)c1.

What is the InChIKey of methyl (3R)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?

The InChIKey is GTFVKHKDYFBZPI-UHSQPCAPSA-N. The full InChI is InChI=1S/C34H47N7O2/c1-24-17-25(2)41(38-24)32-19-28(18-31(21-32)40-15-12-35-13-16-40)29(20-33(42)43-3)23-39-14-10-26(22-39)6-8-30-9-7-27-5-4-11-36-34(27)37-30/h7,9,17-19,21,26,29,35H,4-6,8,10-16,20,22-23H2,1-3H3,(H,36,37)/t26-,29+/m1/s1.

What are the key properties of methyl (3R)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?

methyl (3R)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate has a molecular weight of 585.80 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 171807669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).