4',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]

C27H28N2O — CID 5029322

About 4',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]

4',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] (PubChem CID 5029322) has the molecular formula C27H28N2O and a molecular weight of 396.53 g/mol. Its IUPAC name is 4',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane].

Molecular Properties

• Compound Name: 4',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
• PubChem CID: 5029322
• Molecular Formula: C27H28N2O
• Molecular Weight: 396.53 g/mol
• Exact Mass: 396.22
• IUPAC Name: 4',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
• SMILES: Cc1ccc2c(c1)C1CC(c3ccc4ccccc4c3)=NN1C1(CCC(C)CC1)O2
• InChI: InChI=1S/C27H28N2O/c1-18-11-13-27(14-12-18)29-25(23-15-19(2)7-10-26(23)30-27)17-24(28-29)22-9-8-20-5-3-4-6-21(20)16-22/h3-10,15-16,18,25H,11-14,17H2,1-2H3
• InChIKey: DAADDKWQKLKNQN-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 24.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.53
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?

The IUPAC name of 4',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] (CID 5029322) is 4',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane].

What is the SMILES notation for 4',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?

The canonical SMILES for 4',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] is Cc1ccc2c(c1)C1CC(c3ccc4ccccc4c3)=NN1C1(CCC(C)CC1)O2.

What is the InChIKey of 4',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?

The InChIKey is DAADDKWQKLKNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O/c1-18-11-13-27(14-12-18)29-25(23-15-19(2)7-10-26(23)30-27)17-24(28-29)22-9-8-20-5-3-4-6-21(20)16-22/h3-10,15-16,18,25H,11-14,17H2,1-2H3.

What are the key properties of 4',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?

4',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] has a molecular weight of 396.53 g/mol, XLogP of 6.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] is sourced from PubChem (CID 5029322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).