(3aS,3bR,9aR,9bR,11aS)-6,9a,11a-trimethyl-1,7-dioxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbonitrile

C20H28N2O2 — CID 57001518

IUPAC(3aS,3bR,9aR,9bR,11aS)-6,9a,11a-trimethyl-1,7-dioxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbonitrile
SMILESCN1C(=O)C(C#N)C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H28N2O2/c1-19-9-8-15-13(14(19)5-7-17(19)23)4-6-16-20(15,2)10-12(11-21)18(24)22(16)3/h12-16H,4-10H2,1-3H3/t12?,13-,14-,15+,16?,19-,20+/m0/s1
InChIKeyTUDDPICLQWNKHM-DAEAFBIASA-N
MW328.46 g/mol
LogP3.17
Rot. Bonds

About (3aS,3bR,9aR,9bR,11aS)-6,9a,11a-trimethyl-1,7-dioxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbonitrile

(3aS,3bR,9aR,9bR,11aS)-6,9a,11a-trimethyl-1,7-dioxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbonitrile (PubChem CID 57001518) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is (3aS,3bR,9aR,9bR,11aS)-6,9a,11a-trimethyl-1,7-dioxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbonitrile.

Molecular Properties

Compound Name(3aS,3bR,9aR,9bR,11aS)-6,9a,11a-trimethyl-1,7-dioxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbonitrile
PubChem CID57001518
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name(3aS,3bR,9aR,9bR,11aS)-6,9a,11a-trimethyl-1,7-dioxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbonitrile
SMILESCN1C(=O)C(C#N)C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H28N2O2/c1-19-9-8-15-13(14(19)5-7-17(19)23)4-6-16-20(15,2)10-12(11-21)18(24)22(16)3/h12-16H,4-10H2,1-3H3/t12?,13-,14-,15+,16?,19-,20+/m0/s1
InChIKeyTUDDPICLQWNKHM-DAEAFBIASA-N
XLogP3.17
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,3bR,9aR,9bR,11aS)-6,9a,11a-trimethyl-1,7-dioxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbonitrile with MolForge

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Related Compounds

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CID 76532799
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CID 2748252
(3aS,3bR,5aS,9aR,9bS,11aS)-6-acetyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-1-one
CID 58356576
(3aS,3bR,9aR,9bS,11aS)-6-acetyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-1-one
CID 58356600
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CID 140970819
(1Z,3aS,3bS,9aR,9bR,11aS)-1-(1-bromoethylidene)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 69437291
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 141235300
(3R,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 2825511
(3S,5R,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 129371050
(3R,5S,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 25322973
(3S,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11303

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9aR,9bR,11aS)-6,9a,11a-trimethyl-1,7-dioxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbonitrile?
The IUPAC name of (3aS,3bR,9aR,9bR,11aS)-6,9a,11a-trimethyl-1,7-dioxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbonitrile (CID 57001518) is (3aS,3bR,9aR,9bR,11aS)-6,9a,11a-trimethyl-1,7-dioxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbonitrile.
What is the SMILES notation for (3aS,3bR,9aR,9bR,11aS)-6,9a,11a-trimethyl-1,7-dioxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbonitrile?
The canonical SMILES for (3aS,3bR,9aR,9bR,11aS)-6,9a,11a-trimethyl-1,7-dioxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbonitrile is CN1C(=O)C(C#N)C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3aS,3bR,9aR,9bR,11aS)-6,9a,11a-trimethyl-1,7-dioxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbonitrile?
The InChIKey is TUDDPICLQWNKHM-DAEAFBIASA-N. The full InChI is InChI=1S/C20H28N2O2/c1-19-9-8-15-13(14(19)5-7-17(19)23)4-6-16-20(15,2)10-12(11-21)18(24)22(16)3/h12-16H,4-10H2,1-3H3/t12?,13-,14-,15+,16?,19-,20+/m0/s1.
What are the key properties of (3aS,3bR,9aR,9bR,11aS)-6,9a,11a-trimethyl-1,7-dioxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbonitrile?
(3aS,3bR,9aR,9bR,11aS)-6,9a,11a-trimethyl-1,7-dioxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbonitrile has a molecular weight of 328.46 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,9aR,9bR,11aS)-6,9a,11a-trimethyl-1,7-dioxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbonitrile is sourced from PubChem (CID 57001518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).