1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

C36H38F3N5O3 — CID 171099684

About 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 171099684) has the molecular formula C36H38F3N5O3 and a molecular weight of 645.73 g/mol. Its IUPAC name is 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

• Compound Name: 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• PubChem CID: 171099684
• Molecular Formula: C36H38F3N5O3
• Molecular Weight: 645.73 g/mol
• Exact Mass: 645.29
• IUPAC Name: 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• SMILES: CC#Cc1nc(-c2cc(O)cc3ccc(F)c(CC)c23)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CCCC(C)(O)C3)c12
• InChI: InChI=1S/C36H38F3N5O3/c1-4-8-27-29-32(30(39)31(40-27)25-16-23(45)15-21-9-10-26(38)24(5-2)28(21)25)41-34(42-33(29)43-13-6-11-35(3,46)19-43)47-20-36-12-7-14-44(36)18-22(37)17-36/h9-10,15-16,22,45-46H,5-7,11-14,17-20H2,1-3H3/t22-,35?,36+/m1/s1
• InChIKey: RZYMIZWAJYJGEX-FDGAOIGYSA-N
• XLogP: 6.07
• TPSA: 94.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.73
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The IUPAC name of 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 171099684) is 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

What is the SMILES notation for 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The canonical SMILES for 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is CC#Cc1nc(-c2cc(O)cc3ccc(F)c(CC)c23)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CCCC(C)(O)C3)c12.

What is the InChIKey of 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The InChIKey is RZYMIZWAJYJGEX-FDGAOIGYSA-N. The full InChI is InChI=1S/C36H38F3N5O3/c1-4-8-27-29-32(30(39)31(40-27)25-16-23(45)15-21-9-10-26(38)24(5-2)28(21)25)41-34(42-33(29)43-13-6-11-35(3,46)19-43)47-20-36-12-7-14-44(36)18-22(37)17-36/h9-10,15-16,22,45-46H,5-7,11-14,17-20H2,1-3H3/t22-,35?,36+/m1/s1.

What are the key properties of 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 645.73 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 171099684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).