4-(3,4-dihydro-2H-quinoline-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C20H25NO2 — CID 2898093

IUPAC4-(3,4-dihydro-2H-quinoline-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(=O)N3CCCc4ccccc43)(CC1=O)C2(C)C
InChIInChI=1S/C20H25NO2/c1-18(2)19(3)10-11-20(18,13-16(19)22)17(23)21-12-6-8-14-7-4-5-9-15(14)21/h4-5,7,9H,6,8,10-13H2,1-3H3
InChIKeyMNHDPTVCACLTCZ-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.75
Rot. Bonds1

About 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

4-(3,4-dihydro-2H-quinoline-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 2898093) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-quinoline-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID2898093
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name4-(3,4-dihydro-2H-quinoline-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(=O)N3CCCc4ccccc43)(CC1=O)C2(C)C
InChIInChI=1S/C20H25NO2/c1-18(2)19(3)10-11-20(18,13-16(19)22)17(23)21-12-6-8-14-7-4-5-9-15(14)21/h4-5,7,9H,6,8,10-13H2,1-3H3
InChIKeyMNHDPTVCACLTCZ-UHFFFAOYSA-N
XLogP3.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 2898093) is 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC12CCC(C(=O)N3CCCc4ccccc43)(CC1=O)C2(C)C.
What is the InChIKey of 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is MNHDPTVCACLTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-18(2)19(3)10-11-20(18,13-16(19)22)17(23)21-12-6-8-14-7-4-5-9-15(14)21/h4-5,7,9H,6,8,10-13H2,1-3H3.
What are the key properties of 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 311.43 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 2898093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).