tert-butyl 7-[4-(2-chlorophenyl)-3-cyano-7-(4-methyl-1,3-thiazol-5-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

C31H30ClN5O2S — CID 170548489

About tert-butyl 7-[4-(2-chlorophenyl)-3-cyano-7-(4-methyl-1,3-thiazol-5-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 7-[4-(2-chlorophenyl)-3-cyano-7-(4-methyl-1,3-thiazol-5-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 170548489) has the molecular formula C31H30ClN5O2S and a molecular weight of 572.13 g/mol. Its IUPAC name is tert-butyl 7-[4-(2-chlorophenyl)-3-cyano-7-(4-methyl-1,3-thiazol-5-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[4-(2-chlorophenyl)-3-cyano-7-(4-methyl-1,3-thiazol-5-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
• PubChem CID: 170548489
• Molecular Formula: C31H30ClN5O2S
• Molecular Weight: 572.13 g/mol
• Exact Mass: 571.18
• IUPAC Name: tert-butyl 7-[4-(2-chlorophenyl)-3-cyano-7-(4-methyl-1,3-thiazol-5-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
• SMILES: Cc1ncsc1-c1ccc2c(-c3ccccc3Cl)c(C#N)c(N3CCC4(CN(C(=O)OC(C)(C)C)C4)C3)nc2c1
• InChI: InChI=1S/C31H30ClN5O2S/c1-19-27(40-18-34-19)20-9-10-22-25(13-20)35-28(23(14-33)26(22)21-7-5-6-8-24(21)32)36-12-11-31(15-36)16-37(17-31)29(38)39-30(2,3)4/h5-10,13,18H,11-12,15-17H2,1-4H3
• InChIKey: JWGJVXTZXYMMEC-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 82.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.13
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-(2-chlorophenyl)-3-cyano-7-(4-methyl-1,3-thiazol-5-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The IUPAC name of tert-butyl 7-[4-(2-chlorophenyl)-3-cyano-7-(4-methyl-1,3-thiazol-5-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 170548489) is tert-butyl 7-[4-(2-chlorophenyl)-3-cyano-7-(4-methyl-1,3-thiazol-5-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[4-(2-chlorophenyl)-3-cyano-7-(4-methyl-1,3-thiazol-5-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[4-(2-chlorophenyl)-3-cyano-7-(4-methyl-1,3-thiazol-5-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is Cc1ncsc1-c1ccc2c(-c3ccccc3Cl)c(C#N)c(N3CCC4(CN(C(=O)OC(C)(C)C)C4)C3)nc2c1.

What is the InChIKey of tert-butyl 7-[4-(2-chlorophenyl)-3-cyano-7-(4-methyl-1,3-thiazol-5-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The InChIKey is JWGJVXTZXYMMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN5O2S/c1-19-27(40-18-34-19)20-9-10-22-25(13-20)35-28(23(14-33)26(22)21-7-5-6-8-24(21)32)36-12-11-31(15-36)16-37(17-31)29(38)39-30(2,3)4/h5-10,13,18H,11-12,15-17H2,1-4H3.

What are the key properties of tert-butyl 7-[4-(2-chlorophenyl)-3-cyano-7-(4-methyl-1,3-thiazol-5-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

tert-butyl 7-[4-(2-chlorophenyl)-3-cyano-7-(4-methyl-1,3-thiazol-5-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 572.13 g/mol, XLogP of 7.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[4-(2-chlorophenyl)-3-cyano-7-(4-methyl-1,3-thiazol-5-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 170548489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).