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

C24H33N5O2 — CID 92636137

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

1-[(3R)-3-[4-[2-(3-methoxyphenyl)ethylamino]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone (PubChem CID 92636137) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-[(3R)-3-[4-[2-(3-methoxyphenyl)ethylamino]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-[2-(3-methoxyphenyl)ethylamino]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 92636137
• Molecular Formula: C24H33N5O2
• Molecular Weight: 423.56 g/mol
• Exact Mass: 423.26
• IUPAC Name: 1-[(3R)-3-[4-[2-(3-methoxyphenyl)ethylamino]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
• SMILES: COc1cccc(CCNc2nc([C@@H]3CCCN(C(C)=O)C3)nc3c2CN(C)CC3)c1
• InChI: InChI=1S/C24H33N5O2/c1-17(30)29-12-5-7-19(15-29)23-26-22-10-13-28(2)16-21(22)24(27-23)25-11-9-18-6-4-8-20(14-18)31-3/h4,6,8,14,19H,5,7,9-13,15-16H2,1-3H3,(H,25,26,27)/t19-/m1/s1
• InChIKey: PEHRDZGALPEAPK-LJQANCHMSA-N
• XLogP: 2.85
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.56
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(3R)-3-[4-[2-(3-methoxyphenyl)ethylamino]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone (CID 92636137) is 1-[(3R)-3-[4-[2-(3-methoxyphenyl)ethylamino]-6-methyl-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-[2-(3-methoxyphenyl)ethylamino]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[(3R)-3-[4-[2-(3-methoxyphenyl)ethylamino]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone is COc1cccc(CCNc2nc([C@@H]3CCCN(C(C)=O)C3)nc3c2CN(C)CC3)c1.

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

The InChIKey is PEHRDZGALPEAPK-LJQANCHMSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-17(30)29-12-5-7-19(15-29)23-26-22-10-13-28(2)16-21(22)24(27-23)25-11-9-18-6-4-8-20(14-18)31-3/h4,6,8,14,19H,5,7,9-13,15-16H2,1-3H3,(H,25,26,27)/t19-/m1/s1.

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

1-[(3R)-3-[4-[2-(3-methoxyphenyl)ethylamino]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 423.56 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-[2-(3-methoxyphenyl)ethylamino]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 92636137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).