3-[4-[3-(dimethylamino)-4-ethyl-2-methylanilino]-7-methoxyquinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C28H36N6O3 — CID 166969355

About 3-[4-[3-(dimethylamino)-4-ethyl-2-methylanilino]-7-methoxyquinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-[4-[3-(dimethylamino)-4-ethyl-2-methylanilino]-7-methoxyquinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 166969355) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is 3-[4-[3-(dimethylamino)-4-ethyl-2-methylanilino]-7-methoxyquinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 3-[4-[3-(dimethylamino)-4-ethyl-2-methylanilino]-7-methoxyquinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 166969355
• Molecular Formula: C28H36N6O3
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.28
• IUPAC Name: 3-[4-[3-(dimethylamino)-4-ethyl-2-methylanilino]-7-methoxyquinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• SMILES: CCc1ccc(Nc2ncnc3cc(OC)c(N4CC5(CCN(C)CC5)OC4=O)cc23)c(C)c1N(C)C
• InChI: InChI=1S/C28H36N6O3/c1-7-19-8-9-21(18(2)25(19)32(3)4)31-26-20-14-23(24(36-6)15-22(20)29-17-30-26)34-16-28(37-27(34)35)10-12-33(5)13-11-28/h8-9,14-15,17H,7,10-13,16H2,1-6H3,(H,29,30,31)
• InChIKey: HJAKMUIHDPENKH-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(dimethylamino)-4-ethyl-2-methylanilino]-7-methoxyquinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of 3-[4-[3-(dimethylamino)-4-ethyl-2-methylanilino]-7-methoxyquinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 166969355) is 3-[4-[3-(dimethylamino)-4-ethyl-2-methylanilino]-7-methoxyquinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 3-[4-[3-(dimethylamino)-4-ethyl-2-methylanilino]-7-methoxyquinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 3-[4-[3-(dimethylamino)-4-ethyl-2-methylanilino]-7-methoxyquinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCc1ccc(Nc2ncnc3cc(OC)c(N4CC5(CCN(C)CC5)OC4=O)cc23)c(C)c1N(C)C.

What is the InChIKey of 3-[4-[3-(dimethylamino)-4-ethyl-2-methylanilino]-7-methoxyquinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The InChIKey is HJAKMUIHDPENKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-7-19-8-9-21(18(2)25(19)32(3)4)31-26-20-14-23(24(36-6)15-22(20)29-17-30-26)34-16-28(37-27(34)35)10-12-33(5)13-11-28/h8-9,14-15,17H,7,10-13,16H2,1-6H3,(H,29,30,31).

What are the key properties of 3-[4-[3-(dimethylamino)-4-ethyl-2-methylanilino]-7-methoxyquinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

3-[4-[3-(dimethylamino)-4-ethyl-2-methylanilino]-7-methoxyquinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 504.64 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(dimethylamino)-4-ethyl-2-methylanilino]-7-methoxyquinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 166969355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).