(3aS,3bR,9aR,9bR,11aS)-4,6,9a,11a-tetramethyl-1-methylsulfonyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

C21H35NO3S — CID 57075501

IUPAC(3aS,3bR,9aR,9bR,11aS)-4,6,9a,11a-tetramethyl-1-methylsulfonyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(S(C)(=O)=O)CC[C@H]3[C@H]12
InChIInChI=1S/C21H35NO3S/c1-13-12-16-20(2,11-9-18(23)22(16)4)15-8-10-21(3)14(19(13)15)6-7-17(21)26(5,24)25/h13-17,19H,6-12H2,1-5H3/t13?,14-,15+,16?,17?,19-,20+,21-/m0/s1
InChIKeyYSIPKFBYZJMFNJ-GXIOHPKFSA-N
MW381.58 g/mol
LogP3.51
Rot. Bonds1

About (3aS,3bR,9aR,9bR,11aS)-4,6,9a,11a-tetramethyl-1-methylsulfonyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

(3aS,3bR,9aR,9bR,11aS)-4,6,9a,11a-tetramethyl-1-methylsulfonyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 57075501) has the molecular formula C21H35NO3S and a molecular weight of 381.58 g/mol. Its IUPAC name is (3aS,3bR,9aR,9bR,11aS)-4,6,9a,11a-tetramethyl-1-methylsulfonyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(3aS,3bR,9aR,9bR,11aS)-4,6,9a,11a-tetramethyl-1-methylsulfonyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
PubChem CID57075501
Molecular FormulaC21H35NO3S
Molecular Weight381.58 g/mol
Exact Mass381.23
IUPAC Name(3aS,3bR,9aR,9bR,11aS)-4,6,9a,11a-tetramethyl-1-methylsulfonyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(S(C)(=O)=O)CC[C@H]3[C@H]12
InChIInChI=1S/C21H35NO3S/c1-13-12-16-20(2,11-9-18(23)22(16)4)15-8-10-21(3)14(19(13)15)6-7-17(21)26(5,24)25/h13-17,19H,6-12H2,1-5H3/t13?,14-,15+,16?,17?,19-,20+,21-/m0/s1
InChIKeyYSIPKFBYZJMFNJ-GXIOHPKFSA-N
XLogP3.51
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.58
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,3bR,9aR,9bR,11aS)-4,6,9a,11a-tetramethyl-1-methylsulfonyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one with MolForge

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Related Compounds

(1R,3aS,3bS,9aR,9bS,11aR)-1-butan-2-yl-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 70073014
(1S,3aS,3bS,4S,5aR,9aR,9bS,11aS)-1-[(2S)-2-hydroxybutan-2-yl]-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 22875675
(4S,5aR,9aR,11aR)-2,2,4,6,9a,11a-hexamethyl-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 59878768
(2S,3aS,5aR,9aR,9bS,11aR)-2-hydroxy-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 42615366
(4S,9aR,11aR)-4,6,9a,11a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 10158802
(2S,3aS,5aR,9aR,9bS,11aR)-2-methoxy-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 51008571
(3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 57248405
(1S,3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,6,9a,11a-tetramethyl-7-oxo-N-phenyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 67718849
1-adamantyl N-[(1S,3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]carbamate
CID 67675100
N-[(3aS,3bS,5aR,9aR,9bS,11aS)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2,3-difluorobenzamide
CID 22873517
(9aR,11aR)-1,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 71056442
(3aS,3bR,9aR,9bR,11aS)-4-ethyl-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 69300811

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9aR,9bR,11aS)-4,6,9a,11a-tetramethyl-1-methylsulfonyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The IUPAC name of (3aS,3bR,9aR,9bR,11aS)-4,6,9a,11a-tetramethyl-1-methylsulfonyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (CID 57075501) is (3aS,3bR,9aR,9bR,11aS)-4,6,9a,11a-tetramethyl-1-methylsulfonyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (3aS,3bR,9aR,9bR,11aS)-4,6,9a,11a-tetramethyl-1-methylsulfonyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The canonical SMILES for (3aS,3bR,9aR,9bR,11aS)-4,6,9a,11a-tetramethyl-1-methylsulfonyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is CC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(S(C)(=O)=O)CC[C@H]3[C@H]12.
What is the InChIKey of (3aS,3bR,9aR,9bR,11aS)-4,6,9a,11a-tetramethyl-1-methylsulfonyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The InChIKey is YSIPKFBYZJMFNJ-GXIOHPKFSA-N. The full InChI is InChI=1S/C21H35NO3S/c1-13-12-16-20(2,11-9-18(23)22(16)4)15-8-10-21(3)14(19(13)15)6-7-17(21)26(5,24)25/h13-17,19H,6-12H2,1-5H3/t13?,14-,15+,16?,17?,19-,20+,21-/m0/s1.
What are the key properties of (3aS,3bR,9aR,9bR,11aS)-4,6,9a,11a-tetramethyl-1-methylsulfonyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
(3aS,3bR,9aR,9bR,11aS)-4,6,9a,11a-tetramethyl-1-methylsulfonyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 381.58 g/mol, XLogP of 3.51, 1 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)-4,6,9a,11a-tetramethyl-1-methylsulfonyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 57075501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).