(3aR,6S,6aR,9aS,9bS)-6-ethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one

C18H26N2OS — CID 72715890

IUPAC(3aR,6S,6aR,9aS,9bS)-6-ethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one
SMILESCC[C@@H]1C(=O)C[C@H]2CCN(Cc3nccs3)[C@H]3CCC[C@@H]1[C@H]23
InChIInChI=1S/C18H26N2OS/c1-2-13-14-4-3-5-15-18(14)12(10-16(13)21)6-8-20(15)11-17-19-7-9-22-17/h7,9,12-15,18H,2-6,8,10-11H2,1H3/t12-,13+,14+,15+,18+/m1/s1
InChIKeySRNPPJMAFPXHFT-ZVZLPEGASA-N
MW318.49 g/mol
LogP3.75
Rot. Bonds3

About (3aR,6S,6aR,9aS,9bS)-6-ethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one

(3aR,6S,6aR,9aS,9bS)-6-ethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one (PubChem CID 72715890) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is (3aR,6S,6aR,9aS,9bS)-6-ethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one.

Molecular Properties

Compound Name(3aR,6S,6aR,9aS,9bS)-6-ethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one
PubChem CID72715890
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC Name(3aR,6S,6aR,9aS,9bS)-6-ethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one
SMILESCC[C@@H]1C(=O)C[C@H]2CCN(Cc3nccs3)[C@H]3CCC[C@@H]1[C@H]23
InChIInChI=1S/C18H26N2OS/c1-2-13-14-4-3-5-15-18(14)12(10-16(13)21)6-8-20(15)11-17-19-7-9-22-17/h7,9,12-15,18H,2-6,8,10-11H2,1H3/t12-,13+,14+,15+,18+/m1/s1
InChIKeySRNPPJMAFPXHFT-ZVZLPEGASA-N
XLogP3.75
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,6S,6aR,9aS,9bS)-6-ethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR,9aS,9bS)-6-ethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one?
The IUPAC name of (3aR,6S,6aR,9aS,9bS)-6-ethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one (CID 72715890) is (3aR,6S,6aR,9aS,9bS)-6-ethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one.
What is the SMILES notation for (3aR,6S,6aR,9aS,9bS)-6-ethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one?
The canonical SMILES for (3aR,6S,6aR,9aS,9bS)-6-ethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one is CC[C@@H]1C(=O)C[C@H]2CCN(Cc3nccs3)[C@H]3CCC[C@@H]1[C@H]23.
What is the InChIKey of (3aR,6S,6aR,9aS,9bS)-6-ethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one?
The InChIKey is SRNPPJMAFPXHFT-ZVZLPEGASA-N. The full InChI is InChI=1S/C18H26N2OS/c1-2-13-14-4-3-5-15-18(14)12(10-16(13)21)6-8-20(15)11-17-19-7-9-22-17/h7,9,12-15,18H,2-6,8,10-11H2,1H3/t12-,13+,14+,15+,18+/m1/s1.
What are the key properties of (3aR,6S,6aR,9aS,9bS)-6-ethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one?
(3aR,6S,6aR,9aS,9bS)-6-ethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one has a molecular weight of 318.49 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR,9aS,9bS)-6-ethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one is sourced from PubChem (CID 72715890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).