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

C29H39BrN4O3 — CID 118978119

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

methyl (3R)-3-(3-bromo-5-morpholin-4-ylphenyl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate (PubChem CID 118978119) has the molecular formula C29H39BrN4O3 and a molecular weight of 571.56 g/mol. Its IUPAC name is methyl (3R)-3-(3-bromo-5-morpholin-4-ylphenyl)-4-[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-bromo-5-morpholin-4-ylphenyl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
• PubChem CID: 118978119
• Molecular Formula: C29H39BrN4O3
• Molecular Weight: 571.56 g/mol
• Exact Mass: 570.22
• IUPAC Name: methyl (3R)-3-(3-bromo-5-morpholin-4-ylphenyl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
• SMILES: COC(=O)C[C@@H](CN1CCC(CCc2ccc3c(n2)NCCC3)C1)c1cc(Br)cc(N2CCOCC2)c1
• InChI: InChI=1S/C29H39BrN4O3/c1-36-28(35)17-24(23-15-25(30)18-27(16-23)34-11-13-37-14-12-34)20-33-10-8-21(19-33)4-6-26-7-5-22-3-2-9-31-29(22)32-26/h5,7,15-16,18,21,24H,2-4,6,8-14,17,19-20H2,1H3,(H,31,32)/t21?,24-/m0/s1
• InChIKey: GBLWEXXNMXCXPF-FHZUCYEKSA-N
• XLogP: 4.64
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.56
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(3-bromo-5-morpholin-4-ylphenyl)-4-[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-bromo-5-morpholin-4-ylphenyl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate (CID 118978119) is methyl (3R)-3-(3-bromo-5-morpholin-4-ylphenyl)-4-[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-bromo-5-morpholin-4-ylphenyl)-4-[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-bromo-5-morpholin-4-ylphenyl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate is COC(=O)C[C@@H](CN1CCC(CCc2ccc3c(n2)NCCC3)C1)c1cc(Br)cc(N2CCOCC2)c1.

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

The InChIKey is GBLWEXXNMXCXPF-FHZUCYEKSA-N. The full InChI is InChI=1S/C29H39BrN4O3/c1-36-28(35)17-24(23-15-25(30)18-27(16-23)34-11-13-37-14-12-34)20-33-10-8-21(19-33)4-6-26-7-5-22-3-2-9-31-29(22)32-26/h5,7,15-16,18,21,24H,2-4,6,8-14,17,19-20H2,1H3,(H,31,32)/t21?,24-/m0/s1.

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

methyl (3R)-3-(3-bromo-5-morpholin-4-ylphenyl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate has a molecular weight of 571.56 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-(3-bromo-5-morpholin-4-ylphenyl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 118978119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).