tert-butyl (3S)-3-methyl-4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate

C30H38N4O2S — CID 170213162

About tert-butyl (3S)-3-methyl-4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate

tert-butyl (3S)-3-methyl-4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 170213162) has the molecular formula C30H38N4O2S and a molecular weight of 518.73 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-methyl-4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 170213162
• Molecular Formula: C30H38N4O2S
• Molecular Weight: 518.73 g/mol
• Exact Mass: 518.27
• IUPAC Name: tert-butyl (3S)-3-methyl-4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate
• SMILES: CSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)n1)CCC(c1cc(C)cc3ccccc13)C2
• InChI: InChI=1S/C30H38N4O2S/c1-19-15-21-9-7-8-10-23(21)25(16-19)22-11-12-24-26(17-22)31-28(37-6)32-27(24)34-14-13-33(18-20(34)2)29(35)36-30(3,4)5/h7-10,15-16,20,22H,11-14,17-18H2,1-6H3/t20-,22?/m0/s1
• InChIKey: FSZFUNJEAJJFBB-AIBWNMTMSA-N
• XLogP: 6.38
• TPSA: 58.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.73
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-methyl-4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate (CID 170213162) is tert-butyl (3S)-3-methyl-4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-methyl-4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-methyl-4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate is CSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)n1)CCC(c1cc(C)cc3ccccc13)C2.

What is the InChIKey of tert-butyl (3S)-3-methyl-4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate?

The InChIKey is FSZFUNJEAJJFBB-AIBWNMTMSA-N. The full InChI is InChI=1S/C30H38N4O2S/c1-19-15-21-9-7-8-10-23(21)25(16-19)22-11-12-24-26(17-22)31-28(37-6)32-27(24)34-14-13-33(18-20(34)2)29(35)36-30(3,4)5/h7-10,15-16,20,22H,11-14,17-18H2,1-6H3/t20-,22?/m0/s1.

What are the key properties of tert-butyl (3S)-3-methyl-4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate?

tert-butyl (3S)-3-methyl-4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 518.73 g/mol, XLogP of 6.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-methyl-4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 170213162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).