1-(4-methylspiro[3,4-dihydrobenzo[h]quinoline-2,1'-cyclohexane]-1-yl)ethanone

C21H25NO — CID 2869135

IUPAC1-(4-methylspiro[3,4-dihydrobenzo[h]quinoline-2,1'-cyclohexane]-1-yl)ethanone
SMILESCC(=O)N1c2c(ccc3ccccc23)C(C)CC12CCCCC2
InChIInChI=1S/C21H25NO/c1-15-14-21(12-6-3-7-13-21)22(16(2)23)20-18(15)11-10-17-8-4-5-9-19(17)20/h4-5,8-11,15H,3,6-7,12-14H2,1-2H3
InChIKeyDRHYUOHYWWHCIY-UHFFFAOYSA-N
MW307.44 g/mol
LogP5.40
Rot. Bonds

About 1-(4-methylspiro[3,4-dihydrobenzo[h]quinoline-2,1'-cyclohexane]-1-yl)ethanone

1-(4-methylspiro[3,4-dihydrobenzo[h]quinoline-2,1'-cyclohexane]-1-yl)ethanone (PubChem CID 2869135) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-(4-methylspiro[3,4-dihydrobenzo[h]quinoline-2,1'-cyclohexane]-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-methylspiro[3,4-dihydrobenzo[h]quinoline-2,1'-cyclohexane]-1-yl)ethanone
PubChem CID2869135
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name1-(4-methylspiro[3,4-dihydrobenzo[h]quinoline-2,1'-cyclohexane]-1-yl)ethanone
SMILESCC(=O)N1c2c(ccc3ccccc23)C(C)CC12CCCCC2
InChIInChI=1S/C21H25NO/c1-15-14-21(12-6-3-7-13-21)22(16(2)23)20-18(15)11-10-17-8-4-5-9-19(17)20/h4-5,8-11,15H,3,6-7,12-14H2,1-2H3
InChIKeyDRHYUOHYWWHCIY-UHFFFAOYSA-N
XLogP5.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.44
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylspiro[3,4-dihydrobenzo[h]quinoline-2,1'-cyclohexane]-1-yl)ethanone?
The IUPAC name of 1-(4-methylspiro[3,4-dihydrobenzo[h]quinoline-2,1'-cyclohexane]-1-yl)ethanone (CID 2869135) is 1-(4-methylspiro[3,4-dihydrobenzo[h]quinoline-2,1'-cyclohexane]-1-yl)ethanone.
What is the SMILES notation for 1-(4-methylspiro[3,4-dihydrobenzo[h]quinoline-2,1'-cyclohexane]-1-yl)ethanone?
The canonical SMILES for 1-(4-methylspiro[3,4-dihydrobenzo[h]quinoline-2,1'-cyclohexane]-1-yl)ethanone is CC(=O)N1c2c(ccc3ccccc23)C(C)CC12CCCCC2.
What is the InChIKey of 1-(4-methylspiro[3,4-dihydrobenzo[h]quinoline-2,1'-cyclohexane]-1-yl)ethanone?
The InChIKey is DRHYUOHYWWHCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO/c1-15-14-21(12-6-3-7-13-21)22(16(2)23)20-18(15)11-10-17-8-4-5-9-19(17)20/h4-5,8-11,15H,3,6-7,12-14H2,1-2H3.
What are the key properties of 1-(4-methylspiro[3,4-dihydrobenzo[h]quinoline-2,1'-cyclohexane]-1-yl)ethanone?
1-(4-methylspiro[3,4-dihydrobenzo[h]quinoline-2,1'-cyclohexane]-1-yl)ethanone has a molecular weight of 307.44 g/mol, XLogP of 5.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylspiro[3,4-dihydrobenzo[h]quinoline-2,1'-cyclohexane]-1-yl)ethanone is sourced from PubChem (CID 2869135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).