4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[6-(methoxymethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol

C39H37FN6O3 — CID 171590819

About 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[6-(methoxymethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol

4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[6-(methoxymethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol (PubChem CID 171590819) has the molecular formula C39H37FN6O3 and a molecular weight of 656.76 g/mol. Its IUPAC name is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[6-(methoxymethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[6-(methoxymethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
• PubChem CID: 171590819
• Molecular Formula: C39H37FN6O3
• Molecular Weight: 656.76 g/mol
• Exact Mass: 656.29
• IUPAC Name: 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[6-(methoxymethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
• SMILES: C#Cc1cccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OCC56CCCN5Cc5c(COC)cccc56)nc4c3F)c12
• InChI: InChI=1S/C39H37FN6O3/c1-3-23-7-4-8-24-15-28(47)16-29(33(23)24)35-34(40)36-30(17-41-35)37(45-18-26-11-12-27(19-45)42-26)44-38(43-36)49-22-39-13-6-14-46(39)20-31-25(21-48-2)9-5-10-32(31)39/h1,4-5,7-10,15-17,26-27,42,47H,6,11-14,18-22H2,2H3/t26-,27+,39?
• InChIKey: HRQWLTQUGMNZGP-SIQZZNLTSA-N
• XLogP: 5.64
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.76
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[6-(methoxymethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The IUPAC name of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[6-(methoxymethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol (CID 171590819) is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[6-(methoxymethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol.

What is the SMILES notation for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[6-(methoxymethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The canonical SMILES for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[6-(methoxymethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol is C#Cc1cccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OCC56CCCN5Cc5c(COC)cccc56)nc4c3F)c12.

What is the InChIKey of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[6-(methoxymethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The InChIKey is HRQWLTQUGMNZGP-SIQZZNLTSA-N. The full InChI is InChI=1S/C39H37FN6O3/c1-3-23-7-4-8-24-15-28(47)16-29(33(23)24)35-34(40)36-30(17-41-35)37(45-18-26-11-12-27(19-45)42-26)44-38(43-36)49-22-39-13-6-14-46(39)20-31-25(21-48-2)9-5-10-32(31)39/h1,4-5,7-10,15-17,26-27,42,47H,6,11-14,18-22H2,2H3/t26-,27+,39?.

What are the key properties of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[6-(methoxymethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[6-(methoxymethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol has a molecular weight of 656.76 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[6-(methoxymethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 171590819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).