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

C29H30ClN3O3 — CID 157028279

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

6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-(3-cyclopentylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 157028279) has the molecular formula C29H30ClN3O3 and a molecular weight of 504.03 g/mol. Its IUPAC name is 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-(3-cyclopentylphenyl)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-(3-cyclopentylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 157028279
• Molecular Formula: C29H30ClN3O3
• Molecular Weight: 504.03 g/mol
• Exact Mass: 503.20
• IUPAC Name: 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-(3-cyclopentylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=C([C@H](O)c1cccc(Cl)c1)N1CCc2nc(C3(c4cccc(C5CCCC5)c4)CC3)[nH]c(=O)c2C1
• InChI: InChI=1S/C29H30ClN3O3/c30-22-10-4-8-20(16-22)25(34)27(36)33-14-11-24-23(17-33)26(35)32-28(31-24)29(12-13-29)21-9-3-7-19(15-21)18-5-1-2-6-18/h3-4,7-10,15-16,18,25,34H,1-2,5-6,11-14,17H2,(H,31,32,35)/t25-/m1/s1
• InChIKey: LFFFFMSIGDHGHR-RUZDIDTESA-N
• XLogP: 4.78
• TPSA: 86.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.03
LogP ≤ 5	4.78
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-(3-cyclopentylphenyl)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-(3-cyclopentylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 157028279) is 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-(3-cyclopentylphenyl)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-(3-cyclopentylphenyl)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-(3-cyclopentylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=C([C@H](O)c1cccc(Cl)c1)N1CCc2nc(C3(c4cccc(C5CCCC5)c4)CC3)[nH]c(=O)c2C1.

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

The InChIKey is LFFFFMSIGDHGHR-RUZDIDTESA-N. The full InChI is InChI=1S/C29H30ClN3O3/c30-22-10-4-8-20(16-22)25(34)27(36)33-14-11-24-23(17-33)26(35)32-28(31-24)29(12-13-29)21-9-3-7-19(15-21)18-5-1-2-6-18/h3-4,7-10,15-16,18,25,34H,1-2,5-6,11-14,17H2,(H,31,32,35)/t25-/m1/s1.

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

6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-(3-cyclopentylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 504.03 g/mol, XLogP of 4.78, 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-(3-cyclopentylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 157028279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).