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

C23H31N5O — CID 95832291

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

1-[(3R)-3-[4-(methylamino)-6-(2-phenylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone (PubChem CID 95832291) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 1-[(3R)-3-[4-(methylamino)-6-(2-phenylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-(methylamino)-6-(2-phenylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 95832291
• Molecular Formula: C23H31N5O
• Molecular Weight: 393.54 g/mol
• Exact Mass: 393.25
• IUPAC Name: 1-[(3R)-3-[4-(methylamino)-6-(2-phenylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
• SMILES: CNc1nc([C@@H]2CCCN(C(C)=O)C2)nc2c1CN(CCc1ccccc1)CC2
• InChI: InChI=1S/C23H31N5O/c1-17(29)28-12-6-9-19(15-28)22-25-21-11-14-27(16-20(21)23(24-2)26-22)13-10-18-7-4-3-5-8-18/h3-5,7-8,19H,6,9-16H2,1-2H3,(H,24,25,26)/t19-/m1/s1
• InChIKey: OSTANGKXYVTFIZ-LJQANCHMSA-N
• XLogP: 2.85
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.54
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(3R)-3-[4-(methylamino)-6-(2-phenylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone (CID 95832291) is 1-[(3R)-3-[4-(methylamino)-6-(2-phenylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone.

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

The canonical SMILES for 1-[(3R)-3-[4-(methylamino)-6-(2-phenylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone is CNc1nc([C@@H]2CCCN(C(C)=O)C2)nc2c1CN(CCc1ccccc1)CC2.

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

The InChIKey is OSTANGKXYVTFIZ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H31N5O/c1-17(29)28-12-6-9-19(15-28)22-25-21-11-14-27(16-20(21)23(24-2)26-22)13-10-18-7-4-3-5-8-18/h3-5,7-8,19H,6,9-16H2,1-2H3,(H,24,25,26)/t19-/m1/s1.

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

1-[(3R)-3-[4-(methylamino)-6-(2-phenylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 393.54 g/mol, XLogP of 2.85, 5 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)-6-(2-phenylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 95832291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).