tert-butyl 3-[4-(quinolin-8-ylsulfinylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C27H30N4O4S — CID 141473568

IUPACtert-butyl 3-[4-(quinolin-8-ylsulfinylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(C(=O)c1ccc(NS(=O)c3cccc4cccnc34)cc1)C2
InChIInChI=1S/C27H30N4O4S/c1-27(2,3)35-26(33)31-21-13-14-22(31)17-30(16-21)25(32)19-9-11-20(12-10-19)29-36(34)23-8-4-6-18-7-5-15-28-24(18)23/h4-12,15,21-22,29H,13-14,16-17H2,1-3H3
InChIKeyVPCHGFXGJWNXCO-UHFFFAOYSA-N
MW506.63 g/mol
LogP4.59
Rot. Bonds4

About tert-butyl 3-[4-(quinolin-8-ylsulfinylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[4-(quinolin-8-ylsulfinylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 141473568) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is tert-butyl 3-[4-(quinolin-8-ylsulfinylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(quinolin-8-ylsulfinylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID141473568
Molecular FormulaC27H30N4O4S
Molecular Weight506.63 g/mol
Exact Mass506.20
IUPAC Nametert-butyl 3-[4-(quinolin-8-ylsulfinylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(C(=O)c1ccc(NS(=O)c3cccc4cccnc34)cc1)C2
InChIInChI=1S/C27H30N4O4S/c1-27(2,3)35-26(33)31-21-13-14-22(31)17-30(16-21)25(32)19-9-11-20(12-10-19)29-36(34)23-8-4-6-18-7-5-15-28-24(18)23/h4-12,15,21-22,29H,13-14,16-17H2,1-3H3
InChIKeyVPCHGFXGJWNXCO-UHFFFAOYSA-N
XLogP4.59
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[4-(quinolin-8-ylsulfinylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,5R)-3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 51039789
tert-butyl 3-(4-methylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172639821
N-[4-[4-(2-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfinamide
CID 146583244
tert-butyl 3-[4-(2-methylpropoxy)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172639769
N-[4-[4-[(3-butoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfinamide
CID 146253726
N-[2-(1,1-difluoroethyl)-4-[4-(2-methylpyridine-3-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide
CID 121290882
tert-butyl 3-hydroxy-3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962752
tert-butyl 3-(quinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942050
tert-butyl 3-(2-quinolin-8-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948622
tert-butyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate
CID 159932067
4-(1,6-naphthyridin-8-ylsulfinylamino)benzoic acid
CID 141415010
tert-butyl 3-(quinolin-8-ylmethylamino)azetidine-1-carboxylate
CID 103740770

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(quinolin-8-ylsulfinylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[4-(quinolin-8-ylsulfinylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 141473568) is tert-butyl 3-[4-(quinolin-8-ylsulfinylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(quinolin-8-ylsulfinylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(quinolin-8-ylsulfinylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(C(=O)c1ccc(NS(=O)c3cccc4cccnc34)cc1)C2.
What is the InChIKey of tert-butyl 3-[4-(quinolin-8-ylsulfinylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is VPCHGFXGJWNXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-27(2,3)35-26(33)31-21-13-14-22(31)17-30(16-21)25(32)19-9-11-20(12-10-19)29-36(34)23-8-4-6-18-7-5-15-28-24(18)23/h4-12,15,21-22,29H,13-14,16-17H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(quinolin-8-ylsulfinylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[4-(quinolin-8-ylsulfinylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 506.63 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(quinolin-8-ylsulfinylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 141473568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).