6-[(2R)-2-hydroxy-2-[3-(3-propan-2-yloxyphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C₃₃H₃₃N₃O₄ — CID 157027514

About 6-[(2R)-2-hydroxy-2-[3-(3-propan-2-yloxyphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(2R)-2-hydroxy-2-[3-(3-propan-2-yloxyphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 157027514) has the molecular formula C₃₃H₃₃N₃O₄ and a molecular weight of 535.64 g/mol. Its IUPAC name is 6-[(2R)-2-hydroxy-2-[3-(3-propan-2-yloxyphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(2R)-2-hydroxy-2-[3-(3-propan-2-yloxyphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 157027514
• Molecular Formula: C₃₃H₃₃N₃O₄
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.25
• IUPAC Name: 6-[(2R)-2-hydroxy-2-[3-(3-propan-2-yloxyphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: CC(C)Oc1cccc(-c2cccc([C@@H](O)C(=O)N3CCc4nc(C5(c6ccccc6)CC5)[nH]c(=O)c4C3)c2)c1
• InChI: InChI=1S/C33H33N3O4/c1-21(2)40-26-13-7-9-23(19-26)22-8-6-10-24(18-22)29(37)31(39)36-17-14-28-27(20-36)30(38)35-32(34-28)33(15-16-33)25-11-4-3-5-12-25/h3-13,18-19,21,29,37H,14-17,20H2,1-2H3,(H,34,35,38)/t29-/m1/s1
• InChIKey: RETSPVRFQROOCA-GDLZYMKVSA-N
• XLogP: 4.92
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-hydroxy-2-[3-(3-propan-2-yloxyphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(2R)-2-hydroxy-2-[3-(3-propan-2-yloxyphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 157027514) is 6-[(2R)-2-hydroxy-2-[3-(3-propan-2-yloxyphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(2R)-2-hydroxy-2-[3-(3-propan-2-yloxyphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[(2R)-2-hydroxy-2-[3-(3-propan-2-yloxyphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)Oc1cccc(-c2cccc([C@@H](O)C(=O)N3CCc4nc(C5(c6ccccc6)CC5)[nH]c(=O)c4C3)c2)c1.

What is the InChIKey of 6-[(2R)-2-hydroxy-2-[3-(3-propan-2-yloxyphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is RETSPVRFQROOCA-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H33N3O4/c1-21(2)40-26-13-7-9-23(19-26)22-8-6-10-24(18-22)29(37)31(39)36-17-14-28-27(20-36)30(38)35-32(34-28)33(15-16-33)25-11-4-3-5-12-25/h3-13,18-19,21,29,37H,14-17,20H2,1-2H3,(H,34,35,38)/t29-/m1/s1.

What are the key properties of 6-[(2R)-2-hydroxy-2-[3-(3-propan-2-yloxyphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-[(2R)-2-hydroxy-2-[3-(3-propan-2-yloxyphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 535.64 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R)-2-hydroxy-2-[3-(3-propan-2-yloxyphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 157027514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157027514 — identifiers, structure, computed properties (public domain)

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