(12aS)-8,12a-dimethyl-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-2-one;ethane

C21H31NO — CID 91257702

IUPAC(12aS)-8,12a-dimethyl-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-2-one;ethane
SMILESCC.Cc1ccc2c(c1)CCC1C2CC[C@]2(C)NC(=O)CCC12
InChIInChI=1S/C19H25NO.C2H6/c1-12-3-5-14-13(11-12)4-6-16-15(14)9-10-19(2)17(16)7-8-18(21)20-19;1-2/h3,5,11,15-17H,4,6-10H2,1-2H3,(H,20,21);1-2H3/t15?,16?,17?,19-;/m0./s1
InChIKeyUFTUUZHSRTUNQL-WWRDJJIBSA-N
MW313.49 g/mol
LogP4.75
Rot. Bonds

About (12aS)-8,12a-dimethyl-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-2-one;ethane

(12aS)-8,12a-dimethyl-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-2-one;ethane (PubChem CID 91257702) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is (12aS)-8,12a-dimethyl-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-2-one;ethane.

Molecular Properties

Compound Name(12aS)-8,12a-dimethyl-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-2-one;ethane
PubChem CID91257702
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name(12aS)-8,12a-dimethyl-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-2-one;ethane
SMILESCC.Cc1ccc2c(c1)CCC1C2CC[C@]2(C)NC(=O)CCC12
InChIInChI=1S/C19H25NO.C2H6/c1-12-3-5-14-13(11-12)4-6-16-15(14)9-10-19(2)17(16)7-8-18(21)20-19;1-2/h3,5,11,15-17H,4,6-10H2,1-2H3,(H,20,21);1-2H3/t15?,16?,17?,19-;/m0./s1
InChIKeyUFTUUZHSRTUNQL-WWRDJJIBSA-N
XLogP4.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (12aS)-8,12a-dimethyl-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-2-one;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12aS)-8,12a-dimethyl-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-2-one;ethane?
The IUPAC name of (12aS)-8,12a-dimethyl-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-2-one;ethane (CID 91257702) is (12aS)-8,12a-dimethyl-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-2-one;ethane.
What is the SMILES notation for (12aS)-8,12a-dimethyl-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-2-one;ethane?
The canonical SMILES for (12aS)-8,12a-dimethyl-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-2-one;ethane is CC.Cc1ccc2c(c1)CCC1C2CC[C@]2(C)NC(=O)CCC12.
What is the InChIKey of (12aS)-8,12a-dimethyl-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-2-one;ethane?
The InChIKey is UFTUUZHSRTUNQL-WWRDJJIBSA-N. The full InChI is InChI=1S/C19H25NO.C2H6/c1-12-3-5-14-13(11-12)4-6-16-15(14)9-10-19(2)17(16)7-8-18(21)20-19;1-2/h3,5,11,15-17H,4,6-10H2,1-2H3,(H,20,21);1-2H3/t15?,16?,17?,19-;/m0./s1.
What are the key properties of (12aS)-8,12a-dimethyl-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-2-one;ethane?
(12aS)-8,12a-dimethyl-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-2-one;ethane has a molecular weight of 313.49 g/mol, XLogP of 4.75, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-8,12a-dimethyl-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-2-one;ethane is sourced from PubChem (CID 91257702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).