2-cyanopropan-2-yl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C41H43F2N7O5 — CID 171794896

About 2-cyanopropan-2-yl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

2-cyanopropan-2-yl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171794896) has the molecular formula C41H43F2N7O5 and a molecular weight of 751.84 g/mol. Its IUPAC name is 2-cyanopropan-2-yl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: 2-cyanopropan-2-yl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171794896
• Molecular Formula: C41H43F2N7O5
• Molecular Weight: 751.84 g/mol
• Exact Mass: 751.33
• IUPAC Name: 2-cyanopropan-2-yl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C#N)nc(OCC5(CN6CCC(C)C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C41H43F2N7O5/c1-6-28-30(42)10-7-24-15-27(51)16-29(31(24)28)34-33(43)35-32(37(45-34)53-5)36(47-38(46-35)54-22-41(12-13-41)21-48-14-11-23(2)17-48)49-18-25-8-9-26(19-49)50(25)39(52)55-40(3,4)20-44/h1,7,10,15-16,23,25-26,51H,8-9,11-14,17-19,21-22H2,2-5H3
• InChIKey: OHJDQJABNWEDJX-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 137.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.84
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyanopropan-2-yl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of 2-cyanopropan-2-yl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171794896) is 2-cyanopropan-2-yl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for 2-cyanopropan-2-yl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for 2-cyanopropan-2-yl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C#N)nc(OCC5(CN6CCC(C)C6)CC5)nc4c3F)c12.

What is the InChIKey of 2-cyanopropan-2-yl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is OHJDQJABNWEDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43F2N7O5/c1-6-28-30(42)10-7-24-15-27(51)16-29(31(24)28)34-33(43)35-32(37(45-34)53-5)36(47-38(46-35)54-22-41(12-13-41)21-48-14-11-23(2)17-48)49-18-25-8-9-26(19-49)50(25)39(52)55-40(3,4)20-44/h1,7,10,15-16,23,25-26,51H,8-9,11-14,17-19,21-22H2,2-5H3.

What are the key properties of 2-cyanopropan-2-yl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

2-cyanopropan-2-yl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 751.84 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyanopropan-2-yl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxy-2-[[1-[(3-methylpyrrolidin-1-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171794896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).