tert-butyl 3-(7-chloro-2'-methylsulfinylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C28H35ClN4O3S — CID 172696383

About tert-butyl 3-(7-chloro-2'-methylsulfinylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(7-chloro-2'-methylsulfinylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 172696383) has the molecular formula C28H35ClN4O3S and a molecular weight of 543.13 g/mol. Its IUPAC name is tert-butyl 3-(7-chloro-2'-methylsulfinylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(7-chloro-2'-methylsulfinylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 172696383
• Molecular Formula: C28H35ClN4O3S
• Molecular Weight: 543.13 g/mol
• Exact Mass: 542.21
• IUPAC Name: tert-butyl 3-(7-chloro-2'-methylsulfinylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CS(=O)c1nc2c(c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)n1)CCC1(CCc3c(Cl)cccc31)C2
• InChI: InChI=1S/C28H35ClN4O3S/c1-27(2,3)36-26(34)33-17-8-9-18(33)16-32(15-17)24-20-11-13-28(14-23(20)30-25(31-24)37(4)35)12-10-19-21(28)6-5-7-22(19)29/h5-7,17-18H,8-16H2,1-4H3
• InChIKey: CJJNXRKQDGAXCH-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 75.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.13
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-chloro-2'-methylsulfinylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-(7-chloro-2'-methylsulfinylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 172696383) is tert-butyl 3-(7-chloro-2'-methylsulfinylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-(7-chloro-2'-methylsulfinylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-(7-chloro-2'-methylsulfinylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CS(=O)c1nc2c(c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)n1)CCC1(CCc3c(Cl)cccc31)C2.

What is the InChIKey of tert-butyl 3-(7-chloro-2'-methylsulfinylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is CJJNXRKQDGAXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O3S/c1-27(2,3)36-26(34)33-17-8-9-18(33)16-32(15-17)24-20-11-13-28(14-23(20)30-25(31-24)37(4)35)12-10-19-21(28)6-5-7-22(19)29/h5-7,17-18H,8-16H2,1-4H3.

What are the key properties of tert-butyl 3-(7-chloro-2'-methylsulfinylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-(7-chloro-2'-methylsulfinylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 543.13 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(7-chloro-2'-methylsulfinylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 172696383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).