tert-butyl 3-[[6,7-dimethoxy-2-(4-methylsulfonylanilino)quinazolin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C29H37N5O6S — CID 71717058

IUPACtert-butyl 3-[[6,7-dimethoxy-2-(4-methylsulfonylanilino)quinazolin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1cc2nc(Nc3ccc(S(C)(=O)=O)cc3)nc(NC3CC4CCC(C3)N4C(=O)OC(C)(C)C)c2cc1OC
InChIInChI=1S/C29H37N5O6S/c1-29(2,3)40-28(35)34-19-9-10-20(34)14-18(13-19)30-26-22-15-24(38-4)25(39-5)16-23(22)32-27(33-26)31-17-7-11-21(12-8-17)41(6,36)37/h7-8,11-12,15-16,18-20H,9-10,13-14H2,1-6H3,(H2,30,31,32,33)
InChIKeyOXMFKUBBAMCZJL-UHFFFAOYSA-N
MW583.71 g/mol
LogP5.14
Rot. Bonds7

About tert-butyl 3-[[6,7-dimethoxy-2-(4-methylsulfonylanilino)quinazolin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[[6,7-dimethoxy-2-(4-methylsulfonylanilino)quinazolin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 71717058) has the molecular formula C29H37N5O6S and a molecular weight of 583.71 g/mol. Its IUPAC name is tert-butyl 3-[[6,7-dimethoxy-2-(4-methylsulfonylanilino)quinazolin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6,7-dimethoxy-2-(4-methylsulfonylanilino)quinazolin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID71717058
Molecular FormulaC29H37N5O6S
Molecular Weight583.71 g/mol
Exact Mass583.25
IUPAC Nametert-butyl 3-[[6,7-dimethoxy-2-(4-methylsulfonylanilino)quinazolin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1cc2nc(Nc3ccc(S(C)(=O)=O)cc3)nc(NC3CC4CCC(C3)N4C(=O)OC(C)(C)C)c2cc1OC
InChIInChI=1S/C29H37N5O6S/c1-29(2,3)40-28(35)34-19-9-10-20(34)14-18(13-19)30-26-22-15-24(38-4)25(39-5)16-23(22)32-27(33-26)31-17-7-11-21(12-8-17)41(6,36)37/h7-8,11-12,15-16,18-20H,9-10,13-14H2,1-6H3,(H2,30,31,32,33)
InChIKeyOXMFKUBBAMCZJL-UHFFFAOYSA-N
XLogP5.14
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.71
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6,7-dimethoxy-2-(4-methylsulfonylanilino)quinazolin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[[6,7-dimethoxy-2-(4-methylsulfonylanilino)quinazolin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 71717058) is tert-butyl 3-[[6,7-dimethoxy-2-(4-methylsulfonylanilino)quinazolin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6,7-dimethoxy-2-(4-methylsulfonylanilino)quinazolin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[[6,7-dimethoxy-2-(4-methylsulfonylanilino)quinazolin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is COc1cc2nc(Nc3ccc(S(C)(=O)=O)cc3)nc(NC3CC4CCC(C3)N4C(=O)OC(C)(C)C)c2cc1OC.
What is the InChIKey of tert-butyl 3-[[6,7-dimethoxy-2-(4-methylsulfonylanilino)quinazolin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is OXMFKUBBAMCZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O6S/c1-29(2,3)40-28(35)34-19-9-10-20(34)14-18(13-19)30-26-22-15-24(38-4)25(39-5)16-23(22)32-27(33-26)31-17-7-11-21(12-8-17)41(6,36)37/h7-8,11-12,15-16,18-20H,9-10,13-14H2,1-6H3,(H2,30,31,32,33).
What are the key properties of tert-butyl 3-[[6,7-dimethoxy-2-(4-methylsulfonylanilino)quinazolin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[[6,7-dimethoxy-2-(4-methylsulfonylanilino)quinazolin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 583.71 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6,7-dimethoxy-2-(4-methylsulfonylanilino)quinazolin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 71717058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).