tert-butyl 2-[[2-[3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2,4-dioxo-1H-quinazolin-5-yl]acetyl]amino]acetate

C31H32N4O7S — CID 23120169

About tert-butyl 2-[[2-[3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2,4-dioxo-1H-quinazolin-5-yl]acetyl]amino]acetate

tert-butyl 2-[[2-[3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2,4-dioxo-1H-quinazolin-5-yl]acetyl]amino]acetate (PubChem CID 23120169) has the molecular formula C31H32N4O7S and a molecular weight of 604.69 g/mol. Its IUPAC name is tert-butyl 2-[[2-[3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2,4-dioxo-1H-quinazolin-5-yl]acetyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2,4-dioxo-1H-quinazolin-5-yl]acetyl]amino]acetate
• PubChem CID: 23120169
• Molecular Formula: C31H32N4O7S
• Molecular Weight: 604.69 g/mol
• Exact Mass: 604.20
• IUPAC Name: tert-butyl 2-[[2-[3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2,4-dioxo-1H-quinazolin-5-yl]acetyl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CNC(=O)Cc1cccc2[nH]c(=O)n(-c3cccc(S(=O)(=O)N4CCCc5ccccc54)c3)c(=O)c12
• InChI: InChI=1S/C31H32N4O7S/c1-31(2,3)42-27(37)19-32-26(36)17-21-10-6-14-24-28(21)29(38)35(30(39)33-24)22-12-7-13-23(18-22)43(40,41)34-16-8-11-20-9-4-5-15-25(20)34/h4-7,9-10,12-15,18H,8,11,16-17,19H2,1-3H3,(H,32,36)(H,33,39)
• InChIKey: JSPXVCXJUXKEMD-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 147.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.69
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2,4-dioxo-1H-quinazolin-5-yl]acetyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[2-[3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2,4-dioxo-1H-quinazolin-5-yl]acetyl]amino]acetate (CID 23120169) is tert-butyl 2-[[2-[3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2,4-dioxo-1H-quinazolin-5-yl]acetyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[2-[3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2,4-dioxo-1H-quinazolin-5-yl]acetyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[2-[3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2,4-dioxo-1H-quinazolin-5-yl]acetyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)Cc1cccc2[nH]c(=O)n(-c3cccc(S(=O)(=O)N4CCCc5ccccc54)c3)c(=O)c12.

What is the InChIKey of tert-butyl 2-[[2-[3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2,4-dioxo-1H-quinazolin-5-yl]acetyl]amino]acetate?

The InChIKey is JSPXVCXJUXKEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O7S/c1-31(2,3)42-27(37)19-32-26(36)17-21-10-6-14-24-28(21)29(38)35(30(39)33-24)22-12-7-13-23(18-22)43(40,41)34-16-8-11-20-9-4-5-15-25(20)34/h4-7,9-10,12-15,18H,8,11,16-17,19H2,1-3H3,(H,32,36)(H,33,39).

What are the key properties of tert-butyl 2-[[2-[3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2,4-dioxo-1H-quinazolin-5-yl]acetyl]amino]acetate?

tert-butyl 2-[[2-[3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2,4-dioxo-1H-quinazolin-5-yl]acetyl]amino]acetate has a molecular weight of 604.69 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-2,4-dioxo-1H-quinazolin-5-yl]acetyl]amino]acetate is sourced from PubChem (CID 23120169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).