1-[(3S)-3-[6-[(3,4-dimethylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone

C23H30N4O — CID 95850664

About 1-[(3S)-3-[6-[(3,4-dimethylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone

1-[(3S)-3-[6-[(3,4-dimethylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone (PubChem CID 95850664) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-[(3S)-3-[6-[(3,4-dimethylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[6-[(3,4-dimethylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 95850664
• Molecular Formula: C23H30N4O
• Molecular Weight: 378.52 g/mol
• Exact Mass: 378.24
• IUPAC Name: 1-[(3S)-3-[6-[(3,4-dimethylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC[C@H](c2ncc3c(n2)CCN(Cc2ccc(C)c(C)c2)C3)C1
• InChI: InChI=1S/C23H30N4O/c1-16-6-7-19(11-17(16)2)13-26-10-8-22-21(14-26)12-24-23(25-22)20-5-4-9-27(15-20)18(3)28/h6-7,11-12,20H,4-5,8-10,13-15H2,1-3H3/t20-/m0/s1
• InChIKey: YLBUBNYGTWWOLG-FQEVSTJZSA-N
• XLogP: 3.38
• TPSA: 49.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.52
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[6-[(3,4-dimethylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[(3S)-3-[6-[(3,4-dimethylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone (CID 95850664) is 1-[(3S)-3-[6-[(3,4-dimethylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[(3S)-3-[6-[(3,4-dimethylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[(3S)-3-[6-[(3,4-dimethylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC[C@H](c2ncc3c(n2)CCN(Cc2ccc(C)c(C)c2)C3)C1.

What is the InChIKey of 1-[(3S)-3-[6-[(3,4-dimethylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone?

The InChIKey is YLBUBNYGTWWOLG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N4O/c1-16-6-7-19(11-17(16)2)13-26-10-8-22-21(14-26)12-24-23(25-22)20-5-4-9-27(15-20)18(3)28/h6-7,11-12,20H,4-5,8-10,13-15H2,1-3H3/t20-/m0/s1.

What are the key properties of 1-[(3S)-3-[6-[(3,4-dimethylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone?

1-[(3S)-3-[6-[(3,4-dimethylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 378.52 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[6-[(3,4-dimethylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 95850664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).