6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-(4-phenylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C30H26ClN3O3 — CID 157028093

About 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-(4-phenylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-(4-phenylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 157028093) has the molecular formula C30H26ClN3O3 and a molecular weight of 512.01 g/mol. Its IUPAC name is 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-(4-phenylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-(4-phenylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 157028093
• Molecular Formula: C30H26ClN3O3
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.17
• IUPAC Name: 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-(4-phenylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=C([C@H](O)c1cccc(Cl)c1)N1CCc2nc(C3(c4ccc(-c5ccccc5)cc4)CC3)[nH]c(=O)c2C1
• InChI: InChI=1S/C30H26ClN3O3/c31-23-8-4-7-21(17-23)26(35)28(37)34-16-13-25-24(18-34)27(36)33-29(32-25)30(14-15-30)22-11-9-20(10-12-22)19-5-2-1-3-6-19/h1-12,17,26,35H,13-16,18H2,(H,32,33,36)/t26-/m1/s1
• InChIKey: WICBCUWOSRBDHA-AREMUKBSSA-N
• XLogP: 4.79
• TPSA: 86.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-(4-phenylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-(4-phenylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 157028093) is 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-(4-phenylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-(4-phenylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-(4-phenylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=C([C@H](O)c1cccc(Cl)c1)N1CCc2nc(C3(c4ccc(-c5ccccc5)cc4)CC3)[nH]c(=O)c2C1.

What is the InChIKey of 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-(4-phenylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is WICBCUWOSRBDHA-AREMUKBSSA-N. The full InChI is InChI=1S/C30H26ClN3O3/c31-23-8-4-7-21(17-23)26(35)28(37)34-16-13-25-24(18-34)27(36)33-29(32-25)30(14-15-30)22-11-9-20(10-12-22)19-5-2-1-3-6-19/h1-12,17,26,35H,13-16,18H2,(H,32,33,36)/t26-/m1/s1.

What are the key properties of 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-(4-phenylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-(4-phenylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 512.01 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-(4-phenylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 157028093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).