methyl 3-[3-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate

C30H43N3O4 — CID 130454065

About methyl 3-[3-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate

methyl 3-[3-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate (PubChem CID 130454065) has the molecular formula C30H43N3O4 and a molecular weight of 509.69 g/mol. Its IUPAC name is methyl 3-[3-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate.

Molecular Properties

• Compound Name: methyl 3-[3-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
• PubChem CID: 130454065
• Molecular Formula: C30H43N3O4
• Molecular Weight: 509.69 g/mol
• Exact Mass: 509.33
• IUPAC Name: methyl 3-[3-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
• SMILES: COCC(C)(C)Oc1cccc(C(CC(=O)OC)CN2CCC(CCc3ccc4c(n3)NCCC4)C2)c1
• InChI: InChI=1S/C30H43N3O4/c1-30(2,21-35-3)37-27-9-5-7-24(17-27)25(18-28(34)36-4)20-33-16-14-22(19-33)10-12-26-13-11-23-8-6-15-31-29(23)32-26/h5,7,9,11,13,17,22,25H,6,8,10,12,14-16,18-21H2,1-4H3,(H,31,32)
• InChIKey: DWQGLWUMPWFEKX-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.69
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 3-[3-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate (CID 130454065) is methyl 3-[3-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]-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 3-[3-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?

The canonical SMILES for methyl 3-[3-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate is COCC(C)(C)Oc1cccc(C(CC(=O)OC)CN2CCC(CCc3ccc4c(n3)NCCC4)C2)c1.

What is the InChIKey of methyl 3-[3-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?

The InChIKey is DWQGLWUMPWFEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O4/c1-30(2,21-35-3)37-27-9-5-7-24(17-27)25(18-28(34)36-4)20-33-16-14-22(19-33)10-12-26-13-11-23-8-6-15-31-29(23)32-26/h5,7,9,11,13,17,22,25H,6,8,10,12,14-16,18-21H2,1-4H3,(H,31,32).

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

methyl 3-[3-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate has a molecular weight of 509.69 g/mol, XLogP of 4.84, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 130454065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).