(1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-(2-cyclopropyloxyphenyl)sulfinyl-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

C28H39NO3S — CID 67670113

IUPAC(1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-(2-cyclopropyloxyphenyl)sulfinyl-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
SMILESCN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](S(=O)c5ccccc5OC5CC5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C28H39NO3S/c1-27-17-15-26(30)29(3)24(27)12-10-19-20-11-13-25(28(20,2)16-14-21(19)27)33(31)23-7-5-4-6-22(23)32-18-8-9-18/h4-7,18-21,24-25H,8-17H2,1-3H3/t19-,20-,21-,24+,25-,27+,28-,33?/m0/s1
InChIKeyPJKTVFSOQPGHFY-VZUSCCOVSA-N
MW469.69 g/mol
LogP5.57
Rot. Bonds4

About (1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-(2-cyclopropyloxyphenyl)sulfinyl-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

(1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-(2-cyclopropyloxyphenyl)sulfinyl-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 (PubChem CID 67670113) has the molecular formula C28H39NO3S and a molecular weight of 469.69 g/mol. Its IUPAC name is (1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-(2-cyclopropyloxyphenyl)sulfinyl-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.

Molecular Properties

Compound Name(1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-(2-cyclopropyloxyphenyl)sulfinyl-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
PubChem CID67670113
Molecular FormulaC28H39NO3S
Molecular Weight469.69 g/mol
Exact Mass469.27
IUPAC Name(1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-(2-cyclopropyloxyphenyl)sulfinyl-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
SMILESCN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](S(=O)c5ccccc5OC5CC5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C28H39NO3S/c1-27-17-15-26(30)29(3)24(27)12-10-19-20-11-13-25(28(20,2)16-14-21(19)27)33(31)23-7-5-4-6-22(23)32-18-8-9-18/h4-7,18-21,24-25H,8-17H2,1-3H3/t19-,20-,21-,24+,25-,27+,28-,33?/m0/s1
InChIKeyPJKTVFSOQPGHFY-VZUSCCOVSA-N
XLogP5.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.69
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-(2-cyclopropyloxyphenyl)sulfinyl-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 with MolForge

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Related Compounds

(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
(1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-(4-methoxyphenoxy)-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 70269531
(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-pyridin-3-yloxy-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 22862514
(3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-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 57218643
phenyl 10-[(1S,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]decanoate
CID 67674774
(1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-[(2-hydroxyphenyl)methoxy]propan-2-yl]-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 22870639
(3aS,3bS,9aR,9bR,11aR)-6,9a,11a-trimethyl-1-(thiophen-2-ylmethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 91094405
2-[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-methoxyacetic acid
CID 22862564
(1R,3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-oxo-2-thiophen-2-ylethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 67676435
N-[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]thiophene-2-carboxamide
CID 67721745
N-[4-[[(3aS,3bR,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]oxy]phenyl]formamide
CID 56990621
(1R,3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(1-pyridin-2-ylbutan-2-yl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 67617789

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-(2-cyclopropyloxyphenyl)sulfinyl-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?
The IUPAC name of (1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-(2-cyclopropyloxyphenyl)sulfinyl-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 67670113) is (1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-(2-cyclopropyloxyphenyl)sulfinyl-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.
What is the SMILES notation for (1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-(2-cyclopropyloxyphenyl)sulfinyl-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?
The canonical SMILES for (1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-(2-cyclopropyloxyphenyl)sulfinyl-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 is CN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](S(=O)c5ccccc5OC5CC5)CC[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of (1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-(2-cyclopropyloxyphenyl)sulfinyl-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?
The InChIKey is PJKTVFSOQPGHFY-VZUSCCOVSA-N. The full InChI is InChI=1S/C28H39NO3S/c1-27-17-15-26(30)29(3)24(27)12-10-19-20-11-13-25(28(20,2)16-14-21(19)27)33(31)23-7-5-4-6-22(23)32-18-8-9-18/h4-7,18-21,24-25H,8-17H2,1-3H3/t19-,20-,21-,24+,25-,27+,28-,33?/m0/s1.
What are the key properties of (1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-(2-cyclopropyloxyphenyl)sulfinyl-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?
(1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-(2-cyclopropyloxyphenyl)sulfinyl-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 has a molecular weight of 469.69 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-(2-cyclopropyloxyphenyl)sulfinyl-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 is sourced from PubChem (CID 67670113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).