(3aS,6R,6aS,9aR,9bR)-6-ethyl-1-propyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one

C17H29NO — CID 134131949

IUPAC(3aS,6R,6aS,9aR,9bR)-6-ethyl-1-propyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one
SMILESCCCN1CC[C@H]2CC(=O)[C@H](CC)[C@H]3CCC[C@@H]1[C@H]23
InChIInChI=1S/C17H29NO/c1-3-9-18-10-8-12-11-16(19)13(4-2)14-6-5-7-15(18)17(12)14/h12-15,17H,3-11H2,1-2H3/t12-,13+,14+,15+,17+/m0/s1
InChIKeyYDJNXOUXAWOVLP-ZAPJKBGESA-N
MW263.42 g/mol
LogP3.50
Rot. Bonds3

About (3aS,6R,6aS,9aR,9bR)-6-ethyl-1-propyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one

(3aS,6R,6aS,9aR,9bR)-6-ethyl-1-propyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one (PubChem CID 134131949) has the molecular formula C17H29NO and a molecular weight of 263.42 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,9bR)-6-ethyl-1-propyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one.

Molecular Properties

Compound Name(3aS,6R,6aS,9aR,9bR)-6-ethyl-1-propyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one
PubChem CID134131949
Molecular FormulaC17H29NO
Molecular Weight263.42 g/mol
Exact Mass263.22
IUPAC Name(3aS,6R,6aS,9aR,9bR)-6-ethyl-1-propyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one
SMILESCCCN1CC[C@H]2CC(=O)[C@H](CC)[C@H]3CCC[C@@H]1[C@H]23
InChIInChI=1S/C17H29NO/c1-3-9-18-10-8-12-11-16(19)13(4-2)14-6-5-7-15(18)17(12)14/h12-15,17H,3-11H2,1-2H3/t12-,13+,14+,15+,17+/m0/s1
InChIKeyYDJNXOUXAWOVLP-ZAPJKBGESA-N
XLogP3.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,6R,6aS,9aR,9bR)-6-ethyl-1-propyl-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 (3aS,6R,6aS,9aR,9bR)-6-ethyl-1-propyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one?
The IUPAC name of (3aS,6R,6aS,9aR,9bR)-6-ethyl-1-propyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one (CID 134131949) is (3aS,6R,6aS,9aR,9bR)-6-ethyl-1-propyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one.
What is the SMILES notation for (3aS,6R,6aS,9aR,9bR)-6-ethyl-1-propyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one?
The canonical SMILES for (3aS,6R,6aS,9aR,9bR)-6-ethyl-1-propyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one is CCCN1CC[C@H]2CC(=O)[C@H](CC)[C@H]3CCC[C@@H]1[C@H]23.
What is the InChIKey of (3aS,6R,6aS,9aR,9bR)-6-ethyl-1-propyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one?
The InChIKey is YDJNXOUXAWOVLP-ZAPJKBGESA-N. The full InChI is InChI=1S/C17H29NO/c1-3-9-18-10-8-12-11-16(19)13(4-2)14-6-5-7-15(18)17(12)14/h12-15,17H,3-11H2,1-2H3/t12-,13+,14+,15+,17+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,9bR)-6-ethyl-1-propyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one?
(3aS,6R,6aS,9aR,9bR)-6-ethyl-1-propyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one has a molecular weight of 263.42 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,9bR)-6-ethyl-1-propyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one is sourced from PubChem (CID 134131949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).