6-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol

C36H44FN5O3 — CID 176889942

About 6-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol

6-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol (PubChem CID 176889942) has the molecular formula C36H44FN5O3 and a molecular weight of 613.78 g/mol. Its IUPAC name is 6-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol.

Molecular Properties

• Compound Name: 6-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol
• PubChem CID: 176889942
• Molecular Formula: C36H44FN5O3
• Molecular Weight: 613.78 g/mol
• Exact Mass: 613.34
• IUPAC Name: 6-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol
• SMILES: C=C1CN2CCCC2(COc2nc3c(c(N4CCCC5(CC(O)C5)C4)n2)CCN(c2cc(O)cc4ccc(F)c(CC)c24)C3)C1
• InChI: InChI=1S/C36H44FN5O3/c1-3-27-29(37)7-6-24-14-25(43)15-31(32(24)27)40-13-8-28-30(20-40)38-34(45-22-36-10-5-12-42(36)19-23(2)16-36)39-33(28)41-11-4-9-35(21-41)17-26(44)18-35/h6-7,14-15,26,43-44H,2-5,8-13,16-22H2,1H3
• InChIKey: VMRXCFJIYVHODK-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 85.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.78
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol?

The IUPAC name of 6-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol (CID 176889942) is 6-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol.

What is the SMILES notation for 6-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol?

The canonical SMILES for 6-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol is C=C1CN2CCCC2(COc2nc3c(c(N4CCCC5(CC(O)C5)C4)n2)CCN(c2cc(O)cc4ccc(F)c(CC)c24)C3)C1.

What is the InChIKey of 6-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol?

The InChIKey is VMRXCFJIYVHODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44FN5O3/c1-3-27-29(37)7-6-24-14-25(43)15-31(32(24)27)40-13-8-28-30(20-40)38-34(45-22-36-10-5-12-42(36)19-23(2)16-36)39-33(28)41-11-4-9-35(21-41)17-26(44)18-35/h6-7,14-15,26,43-44H,2-5,8-13,16-22H2,1H3.

What are the key properties of 6-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol?

6-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol has a molecular weight of 613.78 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol is sourced from PubChem (CID 176889942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).