6-[3-[5-chloro-3-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]-methylamino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

C27H35ClN2O3 — CID 162299066

About 6-[3-[5-chloro-3-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]-methylamino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

6-[3-[5-chloro-3-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]-methylamino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 162299066) has the molecular formula C27H35ClN2O3 and a molecular weight of 471.04 g/mol. Its IUPAC name is 6-[3-[5-chloro-3-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]-methylamino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

• Compound Name: 6-[3-[5-chloro-3-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]-methylamino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
• PubChem CID: 162299066
• Molecular Formula: C27H35ClN2O3
• Molecular Weight: 471.04 g/mol
• Exact Mass: 470.23
• IUPAC Name: 6-[3-[5-chloro-3-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]-methylamino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
• SMILES: CC1=CC(=O)C(CCC(=O)c2cc(Cl)cc(N(C)C3CN(C(=O)C(C)(C)C)C3)c2C)C(C)=C1
• InChI: InChI=1S/C27H35ClN2O3/c1-16-10-17(2)21(25(32)11-16)8-9-24(31)22-12-19(28)13-23(18(22)3)29(7)20-14-30(15-20)26(33)27(4,5)6/h10-13,20-21H,8-9,14-15H2,1-7H3
• InChIKey: XAPYBDSUJKJEHJ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.04
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[3-[5-chloro-3-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]-methylamino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?

The IUPAC name of 6-[3-[5-chloro-3-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]-methylamino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (CID 162299066) is 6-[3-[5-chloro-3-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]-methylamino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.

What is the SMILES notation for 6-[3-[5-chloro-3-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]-methylamino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?

The canonical SMILES for 6-[3-[5-chloro-3-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]-methylamino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is CC1=CC(=O)C(CCC(=O)c2cc(Cl)cc(N(C)C3CN(C(=O)C(C)(C)C)C3)c2C)C(C)=C1.

What is the InChIKey of 6-[3-[5-chloro-3-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]-methylamino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?

The InChIKey is XAPYBDSUJKJEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN2O3/c1-16-10-17(2)21(25(32)11-16)8-9-24(31)22-12-19(28)13-23(18(22)3)29(7)20-14-30(15-20)26(33)27(4,5)6/h10-13,20-21H,8-9,14-15H2,1-7H3.

What are the key properties of 6-[3-[5-chloro-3-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]-methylamino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?

6-[3-[5-chloro-3-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]-methylamino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 471.04 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[5-chloro-3-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]-methylamino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 162299066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).