tert-butyl 7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C37H41ClN6O3 — CID 164731432

About tert-butyl 7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 164731432) has the molecular formula C37H41ClN6O3 and a molecular weight of 653.23 g/mol. Its IUPAC name is tert-butyl 7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 164731432
• Molecular Formula: C37H41ClN6O3
• Molecular Weight: 653.23 g/mol
• Exact Mass: 652.29
• IUPAC Name: tert-butyl 7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: Cc1ccc2[nH]ncc2c1-c1cc2c(cc1Cl)c(N1CCC3(CC1)CN(C(=O)OC(C)(C)C)C3)nc(=O)n2-c1ccccc1C(C)C
• InChI: InChI=1S/C37H41ClN6O3/c1-22(2)24-9-7-8-10-30(24)44-31-18-25(32-23(3)11-12-29-27(32)19-39-41-29)28(38)17-26(31)33(40-34(44)45)42-15-13-37(14-16-42)20-43(21-37)35(46)47-36(4,5)6/h7-12,17-19,22H,13-16,20-21H2,1-6H3,(H,39,41)
• InChIKey: LNSYLDRGJQNWQX-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 96.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.23
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of tert-butyl 7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 164731432) is tert-butyl 7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is Cc1ccc2[nH]ncc2c1-c1cc2c(cc1Cl)c(N1CCC3(CC1)CN(C(=O)OC(C)(C)C)C3)nc(=O)n2-c1ccccc1C(C)C.

What is the InChIKey of tert-butyl 7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is LNSYLDRGJQNWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41ClN6O3/c1-22(2)24-9-7-8-10-30(24)44-31-18-25(32-23(3)11-12-29-27(32)19-39-41-29)28(38)17-26(31)33(40-34(44)45)42-15-13-37(14-16-42)20-43(21-37)35(46)47-36(4,5)6/h7-12,17-19,22H,13-16,20-21H2,1-6H3,(H,39,41).

What are the key properties of tert-butyl 7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

tert-butyl 7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 653.23 g/mol, XLogP of 7.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[6-chloro-7-(5-methyl-1H-indazol-4-yl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 164731432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).