tert-butyl 3-[4-(3,4-dichloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate

C28H31Cl2N5O5 — CID 146246295

About tert-butyl 3-[4-(3,4-dichloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 3-[4-(3,4-dichloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 146246295) has the molecular formula C28H31Cl2N5O5 and a molecular weight of 588.49 g/mol. Its IUPAC name is tert-butyl 3-[4-(3,4-dichloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-(3,4-dichloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
• PubChem CID: 146246295
• Molecular Formula: C28H31Cl2N5O5
• Molecular Weight: 588.49 g/mol
• Exact Mass: 587.17
• IUPAC Name: tert-butyl 3-[4-(3,4-dichloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
• SMILES: COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3C)c2cc1N1CC2(CCN(C(=O)OC(C)(C)C)CC2)OC1=O
• InChI: InChI=1S/C28H31Cl2N5O5/c1-16-19(7-6-18(29)23(16)30)33-24-17-12-21(22(38-5)13-20(17)31-15-32-24)35-14-28(40-26(35)37)8-10-34(11-9-28)25(36)39-27(2,3)4/h6-7,12-13,15H,8-11,14H2,1-5H3,(H,31,32,33)
• InChIKey: MJAOFSNWIDVJIV-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 106.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.49
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(3,4-dichloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?

The IUPAC name of tert-butyl 3-[4-(3,4-dichloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate (CID 146246295) is tert-butyl 3-[4-(3,4-dichloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-(3,4-dichloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[4-(3,4-dichloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate is COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3C)c2cc1N1CC2(CCN(C(=O)OC(C)(C)C)CC2)OC1=O.

What is the InChIKey of tert-butyl 3-[4-(3,4-dichloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?

The InChIKey is MJAOFSNWIDVJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N5O5/c1-16-19(7-6-18(29)23(16)30)33-24-17-12-21(22(38-5)13-20(17)31-15-32-24)35-14-28(40-26(35)37)8-10-34(11-9-28)25(36)39-27(2,3)4/h6-7,12-13,15H,8-11,14H2,1-5H3,(H,31,32,33).

What are the key properties of tert-butyl 3-[4-(3,4-dichloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?

tert-butyl 3-[4-(3,4-dichloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 588.49 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-(3,4-dichloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 146246295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).