7-(8-chloronaphthalen-1-yl)-4-(3-hydroxysulfanylpiperidin-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine

C28H36ClN5O2S — CID 164925325

About 7-(8-chloronaphthalen-1-yl)-4-(3-hydroxysulfanylpiperidin-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine

7-(8-chloronaphthalen-1-yl)-4-(3-hydroxysulfanylpiperidin-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine (PubChem CID 164925325) has the molecular formula C28H36ClN5O2S and a molecular weight of 542.15 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-4-(3-hydroxysulfanylpiperidin-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine.

Molecular Properties

• Compound Name: 7-(8-chloronaphthalen-1-yl)-4-(3-hydroxysulfanylpiperidin-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine
• PubChem CID: 164925325
• Molecular Formula: C28H36ClN5O2S
• Molecular Weight: 542.15 g/mol
• Exact Mass: 541.23
• IUPAC Name: 7-(8-chloronaphthalen-1-yl)-4-(3-hydroxysulfanylpiperidin-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine
• SMILES: CN1CCCC1.COc1nc2c(c(N3CCCC(SO)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2
• InChI: InChI=1S/C23H25ClN4O2S.C5H11N/c1-30-23-25-19-14-27(20-9-3-6-15-5-2-8-18(24)21(15)20)12-10-17(19)22(26-23)28-11-4-7-16(13-28)31-29;1-6-4-2-3-5-6/h2-3,5-6,8-9,16,29H,4,7,10-14H2,1H3;2-5H2,1H3
• InChIKey: BXGIHIRPIGCVGL-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 64.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.15
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-(3-hydroxysulfanylpiperidin-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine?

The IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-(3-hydroxysulfanylpiperidin-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine (CID 164925325) is 7-(8-chloronaphthalen-1-yl)-4-(3-hydroxysulfanylpiperidin-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine.

What is the SMILES notation for 7-(8-chloronaphthalen-1-yl)-4-(3-hydroxysulfanylpiperidin-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine?

The canonical SMILES for 7-(8-chloronaphthalen-1-yl)-4-(3-hydroxysulfanylpiperidin-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine is CN1CCCC1.COc1nc2c(c(N3CCCC(SO)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2.

What is the InChIKey of 7-(8-chloronaphthalen-1-yl)-4-(3-hydroxysulfanylpiperidin-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine?

The InChIKey is BXGIHIRPIGCVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2S.C5H11N/c1-30-23-25-19-14-27(20-9-3-6-15-5-2-8-18(24)21(15)20)12-10-17(19)22(26-23)28-11-4-7-16(13-28)31-29;1-6-4-2-3-5-6/h2-3,5-6,8-9,16,29H,4,7,10-14H2,1H3;2-5H2,1H3.

What are the key properties of 7-(8-chloronaphthalen-1-yl)-4-(3-hydroxysulfanylpiperidin-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine?

7-(8-chloronaphthalen-1-yl)-4-(3-hydroxysulfanylpiperidin-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine has a molecular weight of 542.15 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-chloronaphthalen-1-yl)-4-(3-hydroxysulfanylpiperidin-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine is sourced from PubChem (CID 164925325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).