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

C23H30ClN5O — CID 92624743

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

3-(3-chlorophenyl)-1-[(3R)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 92624743) has the molecular formula C23H30ClN5O and a molecular weight of 427.98 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[(3R)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-1-[(3R)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]propan-1-one
• PubChem CID: 92624743
• Molecular Formula: C23H30ClN5O
• Molecular Weight: 427.98 g/mol
• Exact Mass: 427.21
• IUPAC Name: 3-(3-chlorophenyl)-1-[(3R)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]propan-1-one
• SMILES: CNc1nc([C@@H]2CCCN(C(=O)CCc3cccc(Cl)c3)C2)nc2c1CN(C)CC2
• InChI: InChI=1S/C23H30ClN5O/c1-25-23-19-15-28(2)12-10-20(19)26-22(27-23)17-6-4-11-29(14-17)21(30)9-8-16-5-3-7-18(24)13-16/h3,5,7,13,17H,4,6,8-12,14-15H2,1-2H3,(H,25,26,27)/t17-/m1/s1
• InChIKey: LIPLAWIMMWQWKV-QGZVFWFLSA-N
• XLogP: 3.50
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.98
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(3-chlorophenyl)-1-[(3R)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]propan-1-one (CID 92624743) is 3-(3-chlorophenyl)-1-[(3R)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]propan-1-one.

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

The canonical SMILES for 3-(3-chlorophenyl)-1-[(3R)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]propan-1-one is CNc1nc([C@@H]2CCCN(C(=O)CCc3cccc(Cl)c3)C2)nc2c1CN(C)CC2.

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

The InChIKey is LIPLAWIMMWQWKV-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H30ClN5O/c1-25-23-19-15-28(2)12-10-20(19)26-22(27-23)17-6-4-11-29(14-17)21(30)9-8-16-5-3-7-18(24)13-16/h3,5,7,13,17H,4,6,8-12,14-15H2,1-2H3,(H,25,26,27)/t17-/m1/s1.

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

3-(3-chlorophenyl)-1-[(3R)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 427.98 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-[(3R)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 92624743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).