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

C29H45ClN4O2S — CID 164925249

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

7-(8-chloronaphthalen-1-yl)-4-(hydroxysulfanylmethyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;ethane;methane;1-methylpyrrolidine (PubChem CID 164925249) has the molecular formula C29H45ClN4O2S and a molecular weight of 549.23 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-4-(hydroxysulfanylmethyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;ethane;methane;1-methylpyrrolidine.

Molecular Properties

• Compound Name: 7-(8-chloronaphthalen-1-yl)-4-(hydroxysulfanylmethyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;ethane;methane;1-methylpyrrolidine
• PubChem CID: 164925249
• Molecular Formula: C29H45ClN4O2S
• Molecular Weight: 549.23 g/mol
• Exact Mass: 548.30
• IUPAC Name: 7-(8-chloronaphthalen-1-yl)-4-(hydroxysulfanylmethyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;ethane;methane;1-methylpyrrolidine
• SMILES: C.CC.CC.CN1CCCC1.COc1nc(CSO)c2c(n1)CN(c1cccc3cccc(Cl)c13)CC2
• InChI: InChI=1S/C19H18ClN3O2S.C5H11N.2C2H6.CH4/c1-25-19-21-15-10-23(9-8-13(15)16(22-19)11-26-24)17-7-3-5-12-4-2-6-14(20)18(12)17;1-6-4-2-3-5-6;2*1-2;/h2-7,24H,8-11H2,1H3;2-5H2,1H3;2*1-2H3;1H4
• InChIKey: OJPTXTGGAMPGNG-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 61.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.23
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(hydroxysulfanylmethyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;ethane;methane;1-methylpyrrolidine?

The IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-(hydroxysulfanylmethyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;ethane;methane;1-methylpyrrolidine (CID 164925249) is 7-(8-chloronaphthalen-1-yl)-4-(hydroxysulfanylmethyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;ethane;methane;1-methylpyrrolidine.

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

The canonical SMILES for 7-(8-chloronaphthalen-1-yl)-4-(hydroxysulfanylmethyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;ethane;methane;1-methylpyrrolidine is C.CC.CC.CN1CCCC1.COc1nc(CSO)c2c(n1)CN(c1cccc3cccc(Cl)c13)CC2.

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

The InChIKey is OJPTXTGGAMPGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S.C5H11N.2C2H6.CH4/c1-25-19-21-15-10-23(9-8-13(15)16(22-19)11-26-24)17-7-3-5-12-4-2-6-14(20)18(12)17;1-6-4-2-3-5-6;2*1-2;/h2-7,24H,8-11H2,1H3;2-5H2,1H3;2*1-2H3;1H4.

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

7-(8-chloronaphthalen-1-yl)-4-(hydroxysulfanylmethyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;ethane;methane;1-methylpyrrolidine has a molecular weight of 549.23 g/mol, XLogP of 7.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-chloronaphthalen-1-yl)-4-(hydroxysulfanylmethyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;ethane;methane;1-methylpyrrolidine is sourced from PubChem (CID 164925249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).