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

C23H31N5O — CID 92623692

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

1-[(3R)-3-[4-(methylamino)-7-[(3-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone (PubChem CID 92623692) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 1-[(3R)-3-[4-(methylamino)-7-[(3-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-(methylamino)-7-[(3-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 92623692
• Molecular Formula: C23H31N5O
• Molecular Weight: 393.54 g/mol
• Exact Mass: 393.25
• IUPAC Name: 1-[(3R)-3-[4-(methylamino)-7-[(3-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
• SMILES: CNc1nc([C@@H]2CCCN(C(C)=O)C2)nc2c1CCN(Cc1cccc(C)c1)C2
• InChI: InChI=1S/C23H31N5O/c1-16-6-4-7-18(12-16)13-27-11-9-20-21(15-27)25-22(26-23(20)24-3)19-8-5-10-28(14-19)17(2)29/h4,6-7,12,19H,5,8-11,13-15H2,1-3H3,(H,24,25,26)/t19-/m1/s1
• InChIKey: VOROOMOMXZIUQG-LJQANCHMSA-N
• XLogP: 3.11
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.54
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(3R)-3-[4-(methylamino)-7-[(3-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone (CID 92623692) is 1-[(3R)-3-[4-(methylamino)-7-[(3-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone.

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

The canonical SMILES for 1-[(3R)-3-[4-(methylamino)-7-[(3-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone is CNc1nc([C@@H]2CCCN(C(C)=O)C2)nc2c1CCN(Cc1cccc(C)c1)C2.

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

The InChIKey is VOROOMOMXZIUQG-LJQANCHMSA-N. The full InChI is InChI=1S/C23H31N5O/c1-16-6-4-7-18(12-16)13-27-11-9-20-21(15-27)25-22(26-23(20)24-3)19-8-5-10-28(14-19)17(2)29/h4,6-7,12,19H,5,8-11,13-15H2,1-3H3,(H,24,25,26)/t19-/m1/s1.

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

1-[(3R)-3-[4-(methylamino)-7-[(3-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 393.54 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-(methylamino)-7-[(3-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 92623692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).