4-[4-(2-chloroethyl)piperazin-1-yl]-2-ethyl-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;ethenamine;1-methylpyrrolidine

C33H48ClN7 — CID 156747943

About 4-[4-(2-chloroethyl)piperazin-1-yl]-2-ethyl-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;ethenamine;1-methylpyrrolidine

4-[4-(2-chloroethyl)piperazin-1-yl]-2-ethyl-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;ethenamine;1-methylpyrrolidine (PubChem CID 156747943) has the molecular formula C33H48ClN7 and a molecular weight of 578.25 g/mol. Its IUPAC name is 4-[4-(2-chloroethyl)piperazin-1-yl]-2-ethyl-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;ethenamine;1-methylpyrrolidine.

Molecular Properties

• Compound Name: 4-[4-(2-chloroethyl)piperazin-1-yl]-2-ethyl-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;ethenamine;1-methylpyrrolidine
• PubChem CID: 156747943
• Molecular Formula: C33H48ClN7
• Molecular Weight: 578.25 g/mol
• Exact Mass: 577.37
• IUPAC Name: 4-[4-(2-chloroethyl)piperazin-1-yl]-2-ethyl-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;ethenamine;1-methylpyrrolidine
• SMILES: C=CN.CCc1nc2c(c(N3CCN(CCCl)CC3)n1)CCN(c1cccc3cccc(C)c13)C2.CN1CCCC1
• InChI: InChI=1S/C26H32ClN5.C5H11N.C2H5N/c1-3-24-28-22-18-32(23-9-5-8-20-7-4-6-19(2)25(20)23)12-10-21(22)26(29-24)31-16-14-30(13-11-27)15-17-31;1-6-4-2-3-5-6;1-2-3/h4-9H,3,10-18H2,1-2H3;2-5H2,1H3;2H,1,3H2
• InChIKey: STVHIUAQMWLGDX-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 64.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.25
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chloroethyl)piperazin-1-yl]-2-ethyl-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;ethenamine;1-methylpyrrolidine?

The IUPAC name of 4-[4-(2-chloroethyl)piperazin-1-yl]-2-ethyl-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;ethenamine;1-methylpyrrolidine (CID 156747943) is 4-[4-(2-chloroethyl)piperazin-1-yl]-2-ethyl-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;ethenamine;1-methylpyrrolidine.

What is the SMILES notation for 4-[4-(2-chloroethyl)piperazin-1-yl]-2-ethyl-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;ethenamine;1-methylpyrrolidine?

The canonical SMILES for 4-[4-(2-chloroethyl)piperazin-1-yl]-2-ethyl-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;ethenamine;1-methylpyrrolidine is C=CN.CCc1nc2c(c(N3CCN(CCCl)CC3)n1)CCN(c1cccc3cccc(C)c13)C2.CN1CCCC1.

What is the InChIKey of 4-[4-(2-chloroethyl)piperazin-1-yl]-2-ethyl-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;ethenamine;1-methylpyrrolidine?

The InChIKey is STVHIUAQMWLGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5.C5H11N.C2H5N/c1-3-24-28-22-18-32(23-9-5-8-20-7-4-6-19(2)25(20)23)12-10-21(22)26(29-24)31-16-14-30(13-11-27)15-17-31;1-6-4-2-3-5-6;1-2-3/h4-9H,3,10-18H2,1-2H3;2-5H2,1H3;2H,1,3H2.

What are the key properties of 4-[4-(2-chloroethyl)piperazin-1-yl]-2-ethyl-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;ethenamine;1-methylpyrrolidine?

4-[4-(2-chloroethyl)piperazin-1-yl]-2-ethyl-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;ethenamine;1-methylpyrrolidine has a molecular weight of 578.25 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-chloroethyl)piperazin-1-yl]-2-ethyl-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;ethenamine;1-methylpyrrolidine is sourced from PubChem (CID 156747943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).