tert-butyl 2-(cyanomethyl)-4-[7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate

C30H39N5O4S — CID 146389653

About tert-butyl 2-(cyanomethyl)-4-[7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 2-(cyanomethyl)-4-[7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 146389653) has the molecular formula C30H39N5O4S and a molecular weight of 565.74 g/mol. Its IUPAC name is tert-butyl 2-(cyanomethyl)-4-[7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(cyanomethyl)-4-[7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 146389653
• Molecular Formula: C30H39N5O4S
• Molecular Weight: 565.74 g/mol
• Exact Mass: 565.27
• IUPAC Name: tert-butyl 2-(cyanomethyl)-4-[7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate
• SMILES: CC1Cc2c(nc(S(C)(=O)=O)nc2N2CCN(C(=O)OC(C)(C)C)C(CC#N)C2)CC1c1cccc2c1CCC2
• InChI: InChI=1S/C30H39N5O4S/c1-19-16-25-26(17-24(19)23-11-7-9-20-8-6-10-22(20)23)32-28(40(5,37)38)33-27(25)34-14-15-35(21(18-34)12-13-31)29(36)39-30(2,3)4/h7,9,11,19,21,24H,6,8,10,12,14-18H2,1-5H3
• InChIKey: DZVARCYJHFIYMX-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 116.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.74
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(cyanomethyl)-4-[7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 2-(cyanomethyl)-4-[7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate (CID 146389653) is tert-butyl 2-(cyanomethyl)-4-[7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-(cyanomethyl)-4-[7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 2-(cyanomethyl)-4-[7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate is CC1Cc2c(nc(S(C)(=O)=O)nc2N2CCN(C(=O)OC(C)(C)C)C(CC#N)C2)CC1c1cccc2c1CCC2.

What is the InChIKey of tert-butyl 2-(cyanomethyl)-4-[7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate?

The InChIKey is DZVARCYJHFIYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4S/c1-19-16-25-26(17-24(19)23-11-7-9-20-8-6-10-22(20)23)32-28(40(5,37)38)33-27(25)34-14-15-35(21(18-34)12-13-31)29(36)39-30(2,3)4/h7,9,11,19,21,24H,6,8,10,12,14-18H2,1-5H3.

What are the key properties of tert-butyl 2-(cyanomethyl)-4-[7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate?

tert-butyl 2-(cyanomethyl)-4-[7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 565.74 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(cyanomethyl)-4-[7-(2,3-dihydro-1H-inden-4-yl)-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146389653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).