2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrido[3,4-d]pyrimidin-8-one

C31H36F2N4O3 — CID 175888526

About 2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrido[3,4-d]pyrimidin-8-one

2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrido[3,4-d]pyrimidin-8-one (PubChem CID 175888526) has the molecular formula C31H36F2N4O3 and a molecular weight of 552.66 g/mol. Its IUPAC name is 2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

• Compound Name: 2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrido[3,4-d]pyrimidin-8-one
• PubChem CID: 175888526
• Molecular Formula: C31H36F2N4O3
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.29
• IUPAC Name: 2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrido[3,4-d]pyrimidin-8-one
• SMILES: [2H]C([2H])(Oc1nc(C(CC)CCCCC)c2ccn(-c3cc(O)cc4ccc(F)c(F)c34)c(=O)c2n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C31H36F2N4O3/c1-4-6-7-9-19(5-2)28-23-13-15-37(25-17-22(38)16-20-11-12-24(32)27(33)26(20)25)30(39)29(23)35-31(34-28)40-18-21-10-8-14-36(21)3/h11-13,15-17,19,21,38H,4-10,14,18H2,1-3H3/t19?,21-/m0/s1/i18D2
• InChIKey: PQWWJFXSNWZLRT-KRPPZQITSA-N
• XLogP: 6.46
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrido[3,4-d]pyrimidin-8-one?

The IUPAC name of 2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrido[3,4-d]pyrimidin-8-one (CID 175888526) is 2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrido[3,4-d]pyrimidin-8-one.

What is the SMILES notation for 2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrido[3,4-d]pyrimidin-8-one?

The canonical SMILES for 2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrido[3,4-d]pyrimidin-8-one is [2H]C([2H])(Oc1nc(C(CC)CCCCC)c2ccn(-c3cc(O)cc4ccc(F)c(F)c34)c(=O)c2n1)[C@@H]1CCCN1C.

What is the InChIKey of 2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrido[3,4-d]pyrimidin-8-one?

The InChIKey is PQWWJFXSNWZLRT-KRPPZQITSA-N. The full InChI is InChI=1S/C31H36F2N4O3/c1-4-6-7-9-19(5-2)28-23-13-15-37(25-17-22(38)16-20-11-12-24(32)27(33)26(20)25)30(39)29(23)35-31(34-28)40-18-21-10-8-14-36(21)3/h11-13,15-17,19,21,38H,4-10,14,18H2,1-3H3/t19?,21-/m0/s1/i18D2.

What are the key properties of 2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrido[3,4-d]pyrimidin-8-one?

2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrido[3,4-d]pyrimidin-8-one has a molecular weight of 552.66 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 175888526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).