(3R)-1-[7-(3-cyclobutyl-8-ethyl-7-fluoronaphthalen-1-yl)-2-[(3-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

C39H49FN5O2P — CID 176968741

About (3R)-1-[7-(3-cyclobutyl-8-ethyl-7-fluoronaphthalen-1-yl)-2-[(3-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

(3R)-1-[7-(3-cyclobutyl-8-ethyl-7-fluoronaphthalen-1-yl)-2-[(3-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 176968741) has the molecular formula C39H49FN5O2P and a molecular weight of 669.83 g/mol. Its IUPAC name is (3R)-1-[7-(3-cyclobutyl-8-ethyl-7-fluoronaphthalen-1-yl)-2-[(3-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[7-(3-cyclobutyl-8-ethyl-7-fluoronaphthalen-1-yl)-2-[(3-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• PubChem CID: 176968741
• Molecular Formula: C39H49FN5O2P
• Molecular Weight: 669.83 g/mol
• Exact Mass: 669.36
• IUPAC Name: (3R)-1-[7-(3-cyclobutyl-8-ethyl-7-fluoronaphthalen-1-yl)-2-[(3-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• SMILES: CCc1c(F)ccc2cc(C3CCC3)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC56CCCN5C(CC)CC6)nc4c3P)c12
• InChI: InChI=1S/C39H49FN5O2P/c1-4-27-13-16-39(15-8-18-45(27)39)23-47-37-42-34-30(36(43-37)44-17-7-14-38(3,46)22-44)21-41-33(35(34)48)29-20-26(24-9-6-10-24)19-25-11-12-31(40)28(5-2)32(25)29/h11-12,19-21,24,27,46H,4-10,13-18,22-23,48H2,1-3H3/t27?,38-,39?/m1/s1
• InChIKey: OUGGFKYKXQNLCG-XTXLQWOVSA-N
• XLogP: 7.45
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.83
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[7-(3-cyclobutyl-8-ethyl-7-fluoronaphthalen-1-yl)-2-[(3-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The IUPAC name of (3R)-1-[7-(3-cyclobutyl-8-ethyl-7-fluoronaphthalen-1-yl)-2-[(3-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 176968741) is (3R)-1-[7-(3-cyclobutyl-8-ethyl-7-fluoronaphthalen-1-yl)-2-[(3-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

What is the SMILES notation for (3R)-1-[7-(3-cyclobutyl-8-ethyl-7-fluoronaphthalen-1-yl)-2-[(3-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The canonical SMILES for (3R)-1-[7-(3-cyclobutyl-8-ethyl-7-fluoronaphthalen-1-yl)-2-[(3-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is CCc1c(F)ccc2cc(C3CCC3)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC56CCCN5C(CC)CC6)nc4c3P)c12.

What is the InChIKey of (3R)-1-[7-(3-cyclobutyl-8-ethyl-7-fluoronaphthalen-1-yl)-2-[(3-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The InChIKey is OUGGFKYKXQNLCG-XTXLQWOVSA-N. The full InChI is InChI=1S/C39H49FN5O2P/c1-4-27-13-16-39(15-8-18-45(27)39)23-47-37-42-34-30(36(43-37)44-17-7-14-38(3,46)22-44)21-41-33(35(34)48)29-20-26(24-9-6-10-24)19-25-11-12-31(40)28(5-2)32(25)29/h11-12,19-21,24,27,46H,4-10,13-18,22-23,48H2,1-3H3/t27?,38-,39?/m1/s1.

What are the key properties of (3R)-1-[7-(3-cyclobutyl-8-ethyl-7-fluoronaphthalen-1-yl)-2-[(3-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

(3R)-1-[7-(3-cyclobutyl-8-ethyl-7-fluoronaphthalen-1-yl)-2-[(3-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 669.83 g/mol, XLogP of 7.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[7-(3-cyclobutyl-8-ethyl-7-fluoronaphthalen-1-yl)-2-[(3-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-phosphanylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 176968741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).