ethyl 3-(6-methoxy-3-pyridinyl)-6-[5-methyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]hexanoate

C29H40N4O4 — CID 22086421

About ethyl 3-(6-methoxy-3-pyridinyl)-6-[5-methyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]hexanoate

ethyl 3-(6-methoxy-3-pyridinyl)-6-[5-methyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]hexanoate (PubChem CID 22086421) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is ethyl 3-(6-methoxy-3-pyridinyl)-6-[5-methyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]hexanoate.

Molecular Properties

• Compound Name: ethyl 3-(6-methoxy-3-pyridinyl)-6-[5-methyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]hexanoate
• PubChem CID: 22086421
• Molecular Formula: C29H40N4O4
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.30
• IUPAC Name: ethyl 3-(6-methoxy-3-pyridinyl)-6-[5-methyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]hexanoate
• SMILES: CCOC(=O)CC(CCCN1C(=O)C(CCc2ccc3c(n2)NCCC3)CC1C)c1ccc(OC)nc1
• InChI: InChI=1S/C29H40N4O4/c1-4-37-27(34)18-22(24-11-14-26(36-3)31-19-24)8-6-16-33-20(2)17-23(29(33)35)10-13-25-12-9-21-7-5-15-30-28(21)32-25/h9,11-12,14,19-20,22-23H,4-8,10,13,15-18H2,1-3H3,(H,30,32)
• InChIKey: UUPDSMWKSQBDLH-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 93.65 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	508.66
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-methoxy-3-pyridinyl)-6-[5-methyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]hexanoate?

The IUPAC name of ethyl 3-(6-methoxy-3-pyridinyl)-6-[5-methyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]hexanoate (CID 22086421) is ethyl 3-(6-methoxy-3-pyridinyl)-6-[5-methyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]hexanoate.

What is the SMILES notation for ethyl 3-(6-methoxy-3-pyridinyl)-6-[5-methyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]hexanoate?

The canonical SMILES for ethyl 3-(6-methoxy-3-pyridinyl)-6-[5-methyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]hexanoate is CCOC(=O)CC(CCCN1C(=O)C(CCc2ccc3c(n2)NCCC3)CC1C)c1ccc(OC)nc1.

What is the InChIKey of ethyl 3-(6-methoxy-3-pyridinyl)-6-[5-methyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]hexanoate?

The InChIKey is UUPDSMWKSQBDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-4-37-27(34)18-22(24-11-14-26(36-3)31-19-24)8-6-16-33-20(2)17-23(29(33)35)10-13-25-12-9-21-7-5-15-30-28(21)32-25/h9,11-12,14,19-20,22-23H,4-8,10,13,15-18H2,1-3H3,(H,30,32).

What are the key properties of ethyl 3-(6-methoxy-3-pyridinyl)-6-[5-methyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]hexanoate?

ethyl 3-(6-methoxy-3-pyridinyl)-6-[5-methyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]hexanoate has a molecular weight of 508.66 g/mol, XLogP of 4.53, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(6-methoxy-3-pyridinyl)-6-[5-methyl-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]hexanoate is sourced from PubChem (CID 22086421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).