ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate

C29H40N4O4 — CID 146423052

About ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate

ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate (PubChem CID 146423052) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
• PubChem CID: 146423052
• Molecular Formula: C29H40N4O4
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.30
• IUPAC Name: ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
• SMILES: CCOC(=O)C(c1cccnc1C1CC1)N1CC[C@@H](OCCCCc2cc(OC)c3c(n2)NCCC3)C1
• InChI: InChI=1S/C29H40N4O4/c1-3-36-29(34)27(24-10-7-14-30-26(24)20-11-12-20)33-16-13-22(19-33)37-17-5-4-8-21-18-25(35-2)23-9-6-15-31-28(23)32-21/h7,10,14,18,20,22,27H,3-6,8-9,11-13,15-17,19H2,1-2H3,(H,31,32)/t22-,27?/m1/s1
• InChIKey: WDSXCDMFSJMTLE-XVPAFAEQSA-N
• XLogP: 4.44
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate?

The IUPAC name of ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate (CID 146423052) is ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate.

What is the SMILES notation for ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate?

The canonical SMILES for ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate is CCOC(=O)C(c1cccnc1C1CC1)N1CC[C@@H](OCCCCc2cc(OC)c3c(n2)NCCC3)C1.

What is the InChIKey of ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate?

The InChIKey is WDSXCDMFSJMTLE-XVPAFAEQSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-3-36-29(34)27(24-10-7-14-30-26(24)20-11-12-20)33-16-13-22(19-33)37-17-5-4-8-21-18-25(35-2)23-9-6-15-31-28(23)32-21/h7,10,14,18,20,22,27H,3-6,8-9,11-13,15-17,19H2,1-2H3,(H,31,32)/t22-,27?/m1/s1.

What are the key properties of ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate?

ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate has a molecular weight of 508.66 g/mol, XLogP of 4.44, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate is sourced from PubChem (CID 146423052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).