4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one

C36H39FN6O4 — CID 166533620

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one (PubChem CID 166533620) has the molecular formula C36H39FN6O4 and a molecular weight of 638.74 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one
• PubChem CID: 166533620
• Molecular Formula: C36H39FN6O4
• Molecular Weight: 638.74 g/mol
• Exact Mass: 638.30
• IUPAC Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3cc4nc(OCC5(CN(C)C)CC5)nc(N5CC6CCC(C5)N6)c4c(=O)n3CC3COC3)c12
• InChI: InChI=1S/C36H39FN6O4/c1-4-26-28(37)8-5-22-11-25(44)12-27(31(22)26)30-13-29-32(34(45)43(30)14-21-17-46-18-21)33(42-15-23-6-7-24(16-42)38-23)40-35(39-29)47-20-36(9-10-36)19-41(2)3/h1,5,8,11-13,21,23-24,38,44H,6-7,9-10,14-20H2,2-3H3
• InChIKey: FERPFJWTNLBJLQ-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 104.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.74
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one?

The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one (CID 166533620) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one?

The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one is C#Cc1c(F)ccc2cc(O)cc(-c3cc4nc(OCC5(CN(C)C)CC5)nc(N5CC6CCC(C5)N6)c4c(=O)n3CC3COC3)c12.

What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one?

The InChIKey is FERPFJWTNLBJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN6O4/c1-4-26-28(37)8-5-22-11-25(44)12-27(31(22)26)30-13-29-32(34(45)43(30)14-21-17-46-18-21)33(42-15-23-6-7-24(16-42)38-23)40-35(39-29)47-20-36(9-10-36)19-41(2)3/h1,5,8,11-13,21,23-24,38,44H,6-7,9-10,14-20H2,2-3H3.

What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one?

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 638.74 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 166533620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).