7-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-2-[(3S)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C24H31N5O2 — CID 136798373

About 7-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-2-[(3S)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-2-[(3S)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136798373) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 7-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-2-[(3S)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-2-[(3S)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 136798373
• Molecular Formula: C24H31N5O2
• Molecular Weight: 421.55 g/mol
• Exact Mass: 421.25
• IUPAC Name: 7-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-2-[(3S)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: COc1ccc2[nH]c(CN3CCc4c(nc(N5CCC[C@H](C)C5)[nH]c4=O)C3)c(C)c2c1
• InChI: InChI=1S/C24H31N5O2/c1-15-5-4-9-29(12-15)24-26-22-14-28(10-8-18(22)23(30)27-24)13-21-16(2)19-11-17(31-3)6-7-20(19)25-21/h6-7,11,15,25H,4-5,8-10,12-14H2,1-3H3,(H,26,27,30)/t15-/m0/s1
• InChIKey: CXEFOKXNHMPYKK-HNNXBMFYSA-N
• XLogP: 3.36
• TPSA: 77.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.55
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-2-[(3S)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 7-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-2-[(3S)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136798373) is 7-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-2-[(3S)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 7-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-2-[(3S)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 7-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-2-[(3S)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1ccc2[nH]c(CN3CCc4c(nc(N5CCC[C@H](C)C5)[nH]c4=O)C3)c(C)c2c1.

What is the InChIKey of 7-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-2-[(3S)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The InChIKey is CXEFOKXNHMPYKK-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-15-5-4-9-29(12-15)24-26-22-14-28(10-8-18(22)23(30)27-24)13-21-16(2)19-11-17(31-3)6-7-20(19)25-21/h6-7,11,15,25H,4-5,8-10,12-14H2,1-3H3,(H,26,27,30)/t15-/m0/s1.

What are the key properties of 7-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-2-[(3S)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

7-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-2-[(3S)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 421.55 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-2-[(3S)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136798373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).