(4aS,8S)-8-methyl-2-propyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one

C13H21NO — CID 11085035

IUPAC(4aS,8S)-8-methyl-2-propyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one
SMILESCCCC1=CC(=O)[C@H]2CCC[C@H](C)C2N1
InChIInChI=1S/C13H21NO/c1-3-5-10-8-12(15)11-7-4-6-9(2)13(11)14-10/h8-9,11,13-14H,3-7H2,1-2H3/t9-,11+,13?/m0/s1
InChIKeyXPUVTPJPEKNQQM-QQTYBIEJSA-N
MW207.32 g/mol
LogP2.65
Rot. Bonds2

About (4aS,8S)-8-methyl-2-propyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one

(4aS,8S)-8-methyl-2-propyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one (PubChem CID 11085035) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (4aS,8S)-8-methyl-2-propyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one.

Molecular Properties

Compound Name(4aS,8S)-8-methyl-2-propyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one
PubChem CID11085035
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(4aS,8S)-8-methyl-2-propyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one
SMILESCCCC1=CC(=O)[C@H]2CCC[C@H](C)C2N1
InChIInChI=1S/C13H21NO/c1-3-5-10-8-12(15)11-7-4-6-9(2)13(11)14-10/h8-9,11,13-14H,3-7H2,1-2H3/t9-,11+,13?/m0/s1
InChIKeyXPUVTPJPEKNQQM-QQTYBIEJSA-N
XLogP2.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8S)-8-methyl-2-propyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one?
The IUPAC name of (4aS,8S)-8-methyl-2-propyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one (CID 11085035) is (4aS,8S)-8-methyl-2-propyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one.
What is the SMILES notation for (4aS,8S)-8-methyl-2-propyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one?
The canonical SMILES for (4aS,8S)-8-methyl-2-propyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one is CCCC1=CC(=O)[C@H]2CCC[C@H](C)C2N1.
What is the InChIKey of (4aS,8S)-8-methyl-2-propyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one?
The InChIKey is XPUVTPJPEKNQQM-QQTYBIEJSA-N. The full InChI is InChI=1S/C13H21NO/c1-3-5-10-8-12(15)11-7-4-6-9(2)13(11)14-10/h8-9,11,13-14H,3-7H2,1-2H3/t9-,11+,13?/m0/s1.
What are the key properties of (4aS,8S)-8-methyl-2-propyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one?
(4aS,8S)-8-methyl-2-propyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one has a molecular weight of 207.32 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8S)-8-methyl-2-propyl-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one is sourced from PubChem (CID 11085035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).