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

C36H40FN5O3 — CID 176968215

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

(3R)-1-[8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-[[(3S,8S)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 176968215) has the molecular formula C36H40FN5O3 and a molecular weight of 609.75 g/mol. Its IUPAC name is (3R)-1-[8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-[[(3S,8S)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-[[(3S,8S)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• PubChem CID: 176968215
• Molecular Formula: C36H40FN5O3
• Molecular Weight: 609.75 g/mol
• Exact Mass: 609.31
• IUPAC Name: (3R)-1-[8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-[[(3S,8S)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OC[C@@]56CCCN5[C@H](CO)CC6)nc4c3CC)c12
• InChI: InChI=1S/C36H40FN5O3/c1-4-25-29(37)12-11-23-9-6-10-27(30(23)25)31-26(5-2)32-28(19-38-31)33(41-17-7-14-35(3,44)21-41)40-34(39-32)45-22-36-15-8-18-42(36)24(20-43)13-16-36/h1,6,9-12,19,24,43-44H,5,7-8,13-18,20-22H2,2-3H3/t24-,35+,36-/m0/s1
• InChIKey: GUQWONCMISYLLA-UGDCGOENSA-N
• XLogP: 5.25
• TPSA: 94.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.75
LogP ≤ 5	5.25
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 (3R)-1-[8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-[[(3S,8S)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The IUPAC name of (3R)-1-[8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-[[(3S,8S)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 176968215) is (3R)-1-[8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-[[(3S,8S)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

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

The canonical SMILES for (3R)-1-[8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-[[(3S,8S)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OC[C@@]56CCCN5[C@H](CO)CC6)nc4c3CC)c12.

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

The InChIKey is GUQWONCMISYLLA-UGDCGOENSA-N. The full InChI is InChI=1S/C36H40FN5O3/c1-4-25-29(37)12-11-23-9-6-10-27(30(23)25)31-26(5-2)32-28(19-38-31)33(41-17-7-14-35(3,44)21-41)40-34(39-32)45-22-36-15-8-18-42(36)24(20-43)13-16-36/h1,6,9-12,19,24,43-44H,5,7-8,13-18,20-22H2,2-3H3/t24-,35+,36-/m0/s1.

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

(3R)-1-[8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-[[(3S,8S)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 609.75 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-[[(3S,8S)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 176968215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).