4-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]but-3-ynyl carbamate

C36H38F2N6O3 — CID 177327150

About 4-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]but-3-ynyl carbamate

4-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]but-3-ynyl carbamate (PubChem CID 177327150) has the molecular formula C36H38F2N6O3 and a molecular weight of 640.74 g/mol. Its IUPAC name is 4-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]but-3-ynyl carbamate.

Molecular Properties

• Compound Name: 4-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]but-3-ynyl carbamate
• PubChem CID: 177327150
• Molecular Formula: C36H38F2N6O3
• Molecular Weight: 640.74 g/mol
• Exact Mass: 640.30
• IUPAC Name: 4-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]but-3-ynyl carbamate
• SMILES: C[C@H]1CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(C#CCCOC(N)=O)c45)ncc23)C1
• InChI: InChI=1S/C36H38F2N6O3/c1-23-8-6-15-43(20-23)33-28-19-40-31(27-13-5-12-25-11-4-10-24(29(25)27)9-2-3-17-46-34(39)45)30(38)32(28)41-35(42-33)47-22-36-14-7-16-44(36)21-26(37)18-36/h4-5,10-13,19,23,26H,3,6-8,14-18,20-22H2,1H3,(H2,39,45)/t23-,26+,36-/m0/s1
• InChIKey: IGHCHNLQZCQOSF-ZUDPPIGDSA-N
• XLogP: 6.01
• TPSA: 106.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.74
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]but-3-ynyl carbamate?

The IUPAC name of 4-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]but-3-ynyl carbamate (CID 177327150) is 4-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]but-3-ynyl carbamate.

What is the SMILES notation for 4-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]but-3-ynyl carbamate?

The canonical SMILES for 4-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]but-3-ynyl carbamate is C[C@H]1CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(C#CCCOC(N)=O)c45)ncc23)C1.

What is the InChIKey of 4-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]but-3-ynyl carbamate?

The InChIKey is IGHCHNLQZCQOSF-ZUDPPIGDSA-N. The full InChI is InChI=1S/C36H38F2N6O3/c1-23-8-6-15-43(20-23)33-28-19-40-31(27-13-5-12-25-11-4-10-24(29(25)27)9-2-3-17-46-34(39)45)30(38)32(28)41-35(42-33)47-22-36-14-7-16-44(36)21-26(37)18-36/h4-5,10-13,19,23,26H,3,6-8,14-18,20-22H2,1H3,(H2,39,45)/t23-,26+,36-/m0/s1.

What are the key properties of 4-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]but-3-ynyl carbamate?

4-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]but-3-ynyl carbamate has a molecular weight of 640.74 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]but-3-ynyl carbamate is sourced from PubChem (CID 177327150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).