(1S,3aS,3bR,9aR,9bS,11aS)-6-[2-(dimethylamino)ethyl]-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one

C23H38N2O2 — CID 54599789

IUPAC(1S,3aS,3bR,9aR,9bS,11aS)-6-[2-(dimethylamino)ethyl]-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
SMILESCN(C)CCN1C(=O)CC[C@@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIInChI=1S/C23H38N2O2/c1-21-11-10-20(26)25(15-14-24(4)5)19(21)7-6-16-17(21)8-12-22(2)18(16)9-13-23(22,3)27/h7,16-18,27H,6,8-15H2,1-5H3/t16-,17+,18+,21-,22+,23+/m1/s1
InChIKeyTZYDTPVLMWSHME-DFXBJWIESA-N
MW374.57 g/mol
LogP3.66
Rot. Bonds3

About (1S,3aS,3bR,9aR,9bS,11aS)-6-[2-(dimethylamino)ethyl]-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one

(1S,3aS,3bR,9aR,9bS,11aS)-6-[2-(dimethylamino)ethyl]-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one (PubChem CID 54599789) has the molecular formula C23H38N2O2 and a molecular weight of 374.57 g/mol. Its IUPAC name is (1S,3aS,3bR,9aR,9bS,11aS)-6-[2-(dimethylamino)ethyl]-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(1S,3aS,3bR,9aR,9bS,11aS)-6-[2-(dimethylamino)ethyl]-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
PubChem CID54599789
Molecular FormulaC23H38N2O2
Molecular Weight374.57 g/mol
Exact Mass374.29
IUPAC Name(1S,3aS,3bR,9aR,9bS,11aS)-6-[2-(dimethylamino)ethyl]-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
SMILESCN(C)CCN1C(=O)CC[C@@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIInChI=1S/C23H38N2O2/c1-21-11-10-20(26)25(15-14-24(4)5)19(21)7-6-16-17(21)8-12-22(2)18(16)9-13-23(22,3)27/h7,16-18,27H,6,8-15H2,1-5H3/t16-,17+,18+,21-,22+,23+/m1/s1
InChIKeyTZYDTPVLMWSHME-DFXBJWIESA-N
XLogP3.66
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,3aS,3bR,9aR,9bS,11aS)-6-[2-(dimethylamino)ethyl]-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bR,9aR,9bS,11aS)-6-[2-(dimethylamino)ethyl]-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?
The IUPAC name of (1S,3aS,3bR,9aR,9bS,11aS)-6-[2-(dimethylamino)ethyl]-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one (CID 54599789) is (1S,3aS,3bR,9aR,9bS,11aS)-6-[2-(dimethylamino)ethyl]-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (1S,3aS,3bR,9aR,9bS,11aS)-6-[2-(dimethylamino)ethyl]-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?
The canonical SMILES for (1S,3aS,3bR,9aR,9bS,11aS)-6-[2-(dimethylamino)ethyl]-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one is CN(C)CCN1C(=O)CC[C@@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O.
What is the InChIKey of (1S,3aS,3bR,9aR,9bS,11aS)-6-[2-(dimethylamino)ethyl]-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?
The InChIKey is TZYDTPVLMWSHME-DFXBJWIESA-N. The full InChI is InChI=1S/C23H38N2O2/c1-21-11-10-20(26)25(15-14-24(4)5)19(21)7-6-16-17(21)8-12-22(2)18(16)9-13-23(22,3)27/h7,16-18,27H,6,8-15H2,1-5H3/t16-,17+,18+,21-,22+,23+/m1/s1.
What are the key properties of (1S,3aS,3bR,9aR,9bS,11aS)-6-[2-(dimethylamino)ethyl]-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?
(1S,3aS,3bR,9aR,9bS,11aS)-6-[2-(dimethylamino)ethyl]-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 374.57 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bR,9aR,9bS,11aS)-6-[2-(dimethylamino)ethyl]-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 54599789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).