(3aR,5S,6S,6aR,9aS,9bS)-6-ethyl-1-propyl-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydrobenzo[de]quinolin-5-ol

C17H31NO — CID 72950996

IUPAC(3aR,5S,6S,6aR,9aS,9bS)-6-ethyl-1-propyl-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydrobenzo[de]quinolin-5-ol
SMILESCCCN1CC[C@@H]2C[C@H](O)[C@@H](CC)[C@@H]3CCC[C@H]1[C@@H]23
InChIInChI=1S/C17H31NO/c1-3-9-18-10-8-12-11-16(19)13(4-2)14-6-5-7-15(18)17(12)14/h12-17,19H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17+/m1/s1
InChIKeyPJZSTWQBLPHXET-NQCBRMCBSA-N
MW265.44 g/mol
LogP3.29
Rot. Bonds3

About (3aR,5S,6S,6aR,9aS,9bS)-6-ethyl-1-propyl-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydrobenzo[de]quinolin-5-ol

(3aR,5S,6S,6aR,9aS,9bS)-6-ethyl-1-propyl-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydrobenzo[de]quinolin-5-ol (PubChem CID 72950996) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is (3aR,5S,6S,6aR,9aS,9bS)-6-ethyl-1-propyl-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydrobenzo[de]quinolin-5-ol.

Molecular Properties

Compound Name(3aR,5S,6S,6aR,9aS,9bS)-6-ethyl-1-propyl-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydrobenzo[de]quinolin-5-ol
PubChem CID72950996
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name(3aR,5S,6S,6aR,9aS,9bS)-6-ethyl-1-propyl-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydrobenzo[de]quinolin-5-ol
SMILESCCCN1CC[C@@H]2C[C@H](O)[C@@H](CC)[C@@H]3CCC[C@H]1[C@@H]23
InChIInChI=1S/C17H31NO/c1-3-9-18-10-8-12-11-16(19)13(4-2)14-6-5-7-15(18)17(12)14/h12-17,19H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17+/m1/s1
InChIKeyPJZSTWQBLPHXET-NQCBRMCBSA-N
XLogP3.29
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,5S,6S,6aR,9aS,9bS)-6-ethyl-1-propyl-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydrobenzo[de]quinolin-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,6aR,9aS,9bS)-6-ethyl-1-propyl-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydrobenzo[de]quinolin-5-ol?
The IUPAC name of (3aR,5S,6S,6aR,9aS,9bS)-6-ethyl-1-propyl-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydrobenzo[de]quinolin-5-ol (CID 72950996) is (3aR,5S,6S,6aR,9aS,9bS)-6-ethyl-1-propyl-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydrobenzo[de]quinolin-5-ol.
What is the SMILES notation for (3aR,5S,6S,6aR,9aS,9bS)-6-ethyl-1-propyl-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydrobenzo[de]quinolin-5-ol?
The canonical SMILES for (3aR,5S,6S,6aR,9aS,9bS)-6-ethyl-1-propyl-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydrobenzo[de]quinolin-5-ol is CCCN1CC[C@@H]2C[C@H](O)[C@@H](CC)[C@@H]3CCC[C@H]1[C@@H]23.
What is the InChIKey of (3aR,5S,6S,6aR,9aS,9bS)-6-ethyl-1-propyl-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydrobenzo[de]quinolin-5-ol?
The InChIKey is PJZSTWQBLPHXET-NQCBRMCBSA-N. The full InChI is InChI=1S/C17H31NO/c1-3-9-18-10-8-12-11-16(19)13(4-2)14-6-5-7-15(18)17(12)14/h12-17,19H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17+/m1/s1.
What are the key properties of (3aR,5S,6S,6aR,9aS,9bS)-6-ethyl-1-propyl-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydrobenzo[de]quinolin-5-ol?
(3aR,5S,6S,6aR,9aS,9bS)-6-ethyl-1-propyl-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydrobenzo[de]quinolin-5-ol has a molecular weight of 265.44 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,6aR,9aS,9bS)-6-ethyl-1-propyl-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydrobenzo[de]quinolin-5-ol is sourced from PubChem (CID 72950996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).