(3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxy-8-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

C34H41F2N5O3 — CID 167468948

About (3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxy-8-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

(3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxy-8-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 167468948) has the molecular formula C34H41F2N5O3 and a molecular weight of 605.73 g/mol. Its IUPAC name is (3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxy-8-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxy-8-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• PubChem CID: 167468948
• Molecular Formula: C34H41F2N5O3
• Molecular Weight: 605.73 g/mol
• Exact Mass: 605.32
• IUPAC Name: (3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxy-8-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• SMILES: C=CCC1CCCc2cc(O)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c21
• InChI: InChI=1S/C34H41F2N5O3/c1-3-7-21-8-4-9-22-14-24(42)15-25(27(21)22)29-28(36)30-26(17-37-29)31(40-12-5-10-33(2,43)19-40)39-32(38-30)44-20-34-11-6-13-41(34)18-23(35)16-34/h3,14-15,17,21,23,42-43H,1,4-13,16,18-20H2,2H3/t21?,23-,33-,34+/m1/s1
• InChIKey: DTIRLKBRIQUKTQ-WVWLNUEJSA-N
• XLogP: 5.84
• TPSA: 94.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.73
LogP ≤ 5	5.84
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 (3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxy-8-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The IUPAC name of (3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxy-8-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 167468948) is (3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxy-8-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

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

The canonical SMILES for (3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxy-8-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is C=CCC1CCCc2cc(O)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c21.

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

The InChIKey is DTIRLKBRIQUKTQ-WVWLNUEJSA-N. The full InChI is InChI=1S/C34H41F2N5O3/c1-3-7-21-8-4-9-22-14-24(42)15-25(27(21)22)29-28(36)30-26(17-37-29)31(40-12-5-10-33(2,43)19-40)39-32(38-30)44-20-34-11-6-13-41(34)18-23(35)16-34/h3,14-15,17,21,23,42-43H,1,4-13,16,18-20H2,2H3/t21?,23-,33-,34+/m1/s1.

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

(3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxy-8-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 605.73 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxy-8-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 167468948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).