3-[[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]amino]propane-1-sulfinic acid

C35H48N6O3S — CID 164798927

About 3-[[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]amino]propane-1-sulfinic acid

3-[[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]amino]propane-1-sulfinic acid (PubChem CID 164798927) has the molecular formula C35H48N6O3S and a molecular weight of 632.88 g/mol. Its IUPAC name is 3-[[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]amino]propane-1-sulfinic acid.

Molecular Properties

• Compound Name: 3-[[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]amino]propane-1-sulfinic acid
• PubChem CID: 164798927
• Molecular Formula: C35H48N6O3S
• Molecular Weight: 632.88 g/mol
• Exact Mass: 632.35
• IUPAC Name: 3-[[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]amino]propane-1-sulfinic acid
• SMILES: CCc1cccc2cccc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4CCCC(NCCCS(=O)O)C4)C3)c12
• InChI: InChI=1S/C35H48N6O3S/c1-2-26-9-3-10-27-11-4-13-31(32(26)27)39-21-14-29-30(24-39)37-34(44-25-35-15-6-19-41(35)20-7-16-35)38-33(29)40-18-5-12-28(23-40)36-17-8-22-45(42)43/h3-4,9-11,13,28,36H,2,5-8,12,14-25H2,1H3,(H,42,43)
• InChIKey: UOOLMBXNLATMAB-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.88
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]amino]propane-1-sulfinic acid?

The IUPAC name of 3-[[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]amino]propane-1-sulfinic acid (CID 164798927) is 3-[[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]amino]propane-1-sulfinic acid.

What is the SMILES notation for 3-[[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]amino]propane-1-sulfinic acid?

The canonical SMILES for 3-[[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]amino]propane-1-sulfinic acid is CCc1cccc2cccc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4CCCC(NCCCS(=O)O)C4)C3)c12.

What is the InChIKey of 3-[[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]amino]propane-1-sulfinic acid?

The InChIKey is UOOLMBXNLATMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N6O3S/c1-2-26-9-3-10-27-11-4-13-31(32(26)27)39-21-14-29-30(24-39)37-34(44-25-35-15-6-19-41(35)20-7-16-35)38-33(29)40-18-5-12-28(23-40)36-17-8-22-45(42)43/h3-4,9-11,13,28,36H,2,5-8,12,14-25H2,1H3,(H,42,43).

What are the key properties of 3-[[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]amino]propane-1-sulfinic acid?

3-[[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]amino]propane-1-sulfinic acid has a molecular weight of 632.88 g/mol, XLogP of 4.93, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[7-(8-ethylnaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]amino]propane-1-sulfinic acid is sourced from PubChem (CID 164798927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).