(3aS,3bS,4S,5aR,9aS,9bS,11aS)-8-isoquinolin-3-yloxy-4,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

C28H34N2O2 — CID 20638054

IUPAC(3aS,3bS,4S,5aR,9aS,9bS,11aS)-8-isoquinolin-3-yloxy-4,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESC[C@H]1C[C@H]2NC(=O)C(Oc3cc4ccccc4cn3)=C[C@]2(C)[C@H]2CC[C@]3(C)CCC[C@H]3[C@H]12
InChIInChI=1S/C28H34N2O2/c1-17-13-23-28(3,21-10-12-27(2)11-6-9-20(27)25(17)21)15-22(26(31)30-23)32-24-14-18-7-4-5-8-19(18)16-29-24/h4-5,7-8,14-17,20-21,23,25H,6,9-13H2,1-3H3,(H,30,31)/t17-,20-,21-,23+,25-,27-,28+/m0/s1
InChIKeyMIRMKOKIFULIQU-IGPSOILYSA-N
MW430.59 g/mol
LogP5.87
Rot. Bonds2

About (3aS,3bS,4S,5aR,9aS,9bS,11aS)-8-isoquinolin-3-yloxy-4,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

(3aS,3bS,4S,5aR,9aS,9bS,11aS)-8-isoquinolin-3-yloxy-4,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 20638054) has the molecular formula C28H34N2O2 and a molecular weight of 430.59 g/mol. Its IUPAC name is (3aS,3bS,4S,5aR,9aS,9bS,11aS)-8-isoquinolin-3-yloxy-4,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(3aS,3bS,4S,5aR,9aS,9bS,11aS)-8-isoquinolin-3-yloxy-4,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
PubChem CID20638054
Molecular FormulaC28H34N2O2
Molecular Weight430.59 g/mol
Exact Mass430.26
IUPAC Name(3aS,3bS,4S,5aR,9aS,9bS,11aS)-8-isoquinolin-3-yloxy-4,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESC[C@H]1C[C@H]2NC(=O)C(Oc3cc4ccccc4cn3)=C[C@]2(C)[C@H]2CC[C@]3(C)CCC[C@H]3[C@H]12
InChIInChI=1S/C28H34N2O2/c1-17-13-23-28(3,21-10-12-27(2)11-6-9-20(27)25(17)21)15-22(26(31)30-23)32-24-14-18-7-4-5-8-19(18)16-29-24/h4-5,7-8,14-17,20-21,23,25H,6,9-13H2,1-3H3,(H,30,31)/t17-,20-,21-,23+,25-,27-,28+/m0/s1
InChIKeyMIRMKOKIFULIQU-IGPSOILYSA-N
XLogP5.87
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,3bS,4S,5aR,9aS,9bS,11aS)-8-isoquinolin-3-yloxy-4,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,4S,5aR,9aS,9bS,11aS)-8-isoquinolin-3-yloxy-4,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The IUPAC name of (3aS,3bS,4S,5aR,9aS,9bS,11aS)-8-isoquinolin-3-yloxy-4,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (CID 20638054) is (3aS,3bS,4S,5aR,9aS,9bS,11aS)-8-isoquinolin-3-yloxy-4,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (3aS,3bS,4S,5aR,9aS,9bS,11aS)-8-isoquinolin-3-yloxy-4,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The canonical SMILES for (3aS,3bS,4S,5aR,9aS,9bS,11aS)-8-isoquinolin-3-yloxy-4,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is C[C@H]1C[C@H]2NC(=O)C(Oc3cc4ccccc4cn3)=C[C@]2(C)[C@H]2CC[C@]3(C)CCC[C@H]3[C@H]12.
What is the InChIKey of (3aS,3bS,4S,5aR,9aS,9bS,11aS)-8-isoquinolin-3-yloxy-4,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The InChIKey is MIRMKOKIFULIQU-IGPSOILYSA-N. The full InChI is InChI=1S/C28H34N2O2/c1-17-13-23-28(3,21-10-12-27(2)11-6-9-20(27)25(17)21)15-22(26(31)30-23)32-24-14-18-7-4-5-8-19(18)16-29-24/h4-5,7-8,14-17,20-21,23,25H,6,9-13H2,1-3H3,(H,30,31)/t17-,20-,21-,23+,25-,27-,28+/m0/s1.
What are the key properties of (3aS,3bS,4S,5aR,9aS,9bS,11aS)-8-isoquinolin-3-yloxy-4,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
(3aS,3bS,4S,5aR,9aS,9bS,11aS)-8-isoquinolin-3-yloxy-4,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 430.59 g/mol, XLogP of 5.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,4S,5aR,9aS,9bS,11aS)-8-isoquinolin-3-yloxy-4,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 20638054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).