methyl 3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate

C30H41N3O4 — CID 130454038

About methyl 3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate

methyl 3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate (PubChem CID 130454038) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is methyl 3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate.

Molecular Properties

• Compound Name: methyl 3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
• PubChem CID: 130454038
• Molecular Formula: C30H41N3O4
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.31
• IUPAC Name: methyl 3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
• SMILES: COC(=O)CC(CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC[C@@H]2CCCO2)c1
• InChI: InChI=1S/C30H41N3O4/c1-35-29(34)18-25(24-5-2-7-27(17-24)37-21-28-8-4-16-36-28)20-33-15-13-22(19-33)9-11-26-12-10-23-6-3-14-31-30(23)32-26/h2,5,7,10,12,17,22,25,28H,3-4,6,8-9,11,13-16,18-21H2,1H3,(H,31,32)/t22-,25?,28+/m1/s1
• InChIKey: ZLOGFCCUXQGXBB-IHCHDWFBSA-N
• XLogP: 4.60
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate (CID 130454038) is methyl 3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]-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 3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?

The canonical SMILES for methyl 3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate is COC(=O)CC(CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC[C@@H]2CCCO2)c1.

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

The InChIKey is ZLOGFCCUXQGXBB-IHCHDWFBSA-N. The full InChI is InChI=1S/C30H41N3O4/c1-35-29(34)18-25(24-5-2-7-27(17-24)37-21-28-8-4-16-36-28)20-33-15-13-22(19-33)9-11-26-12-10-23-6-3-14-31-30(23)32-26/h2,5,7,10,12,17,22,25,28H,3-4,6,8-9,11,13-16,18-21H2,1H3,(H,31,32)/t22-,25?,28+/m1/s1.

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

methyl 3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate has a molecular weight of 507.68 g/mol, XLogP of 4.60, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 130454038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).