propyl (1S,3aS,3bR,4R,9aR,9bS,11aS)-1-cyclopropyloxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-4-carboxylate

C25H37NO4 — CID 70146704

IUPACpropyl (1S,3aS,3bR,4R,9aR,9bS,11aS)-1-cyclopropyloxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-4-carboxylate
SMILESCCCOC(=O)[C@H]1C=C2NC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](OC4CC4)CC[C@H]3[C@H]12
InChIInChI=1S/C25H37NO4/c1-4-13-29-23(28)16-14-19-24(2,12-10-21(27)26-19)18-9-11-25(3)17(22(16)18)7-8-20(25)30-15-5-6-15/h14-18,20,22H,4-13H2,1-3H3,(H,26,27)/t16-,17-,18-,20-,22-,24+,25-/m0/s1
InChIKeyKBFJRRIBYQXYTG-AJHGIVLRSA-N
MW415.57 g/mol
LogP4.36
Rot. Bonds5

About propyl (1S,3aS,3bR,4R,9aR,9bS,11aS)-1-cyclopropyloxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-4-carboxylate

propyl (1S,3aS,3bR,4R,9aR,9bS,11aS)-1-cyclopropyloxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-4-carboxylate (PubChem CID 70146704) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is propyl (1S,3aS,3bR,4R,9aR,9bS,11aS)-1-cyclopropyloxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-4-carboxylate.

Molecular Properties

Compound Namepropyl (1S,3aS,3bR,4R,9aR,9bS,11aS)-1-cyclopropyloxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-4-carboxylate
PubChem CID70146704
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Namepropyl (1S,3aS,3bR,4R,9aR,9bS,11aS)-1-cyclopropyloxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-4-carboxylate
SMILESCCCOC(=O)[C@H]1C=C2NC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](OC4CC4)CC[C@H]3[C@H]12
InChIInChI=1S/C25H37NO4/c1-4-13-29-23(28)16-14-19-24(2,12-10-21(27)26-19)18-9-11-25(3)17(22(16)18)7-8-20(25)30-15-5-6-15/h14-18,20,22H,4-13H2,1-3H3,(H,26,27)/t16-,17-,18-,20-,22-,24+,25-/m0/s1
InChIKeyKBFJRRIBYQXYTG-AJHGIVLRSA-N
XLogP4.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propyl (1S,3aS,3bR,4R,9aR,9bS,11aS)-1-cyclopropyloxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-4-carboxylate with MolForge

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Related Compounds

(1S,3aS,3bR,9aR,9bS,11aS)-1-cyclopropyloxy-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 15541676
(1S,3aS,3bR,4S,5aR,9aR,9bS,11aS)-1-cyclopropyloxy-4-ethyl-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 70146678
(3aS,3bR,9aR,9bR,11aS)-1-cyclopropyloxy-4-ethyl-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 70147601
[(1S,3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl] hydrogen carbonate
CID 69035325
(3aS,3bR,9aR,9bR,11aS)-1-dimethylsilyloxy-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 123257492
(7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) butanoate
CID 166888663
ethyl (3aS,3bR,4S,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-4-carboxylate
CID 70144605
2-hydroxy-4,9a,11a-trimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 73084380
4-amino-17-cyclopropyloxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 19606903
[(7S,10R,13S,17S)-7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate
CID 168849518
(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
CID 54440580
(3aR,3bR,9aS,9bR,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
CID 134128039

Frequently Asked Questions

What is the IUPAC name of propyl (1S,3aS,3bR,4R,9aR,9bS,11aS)-1-cyclopropyloxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-4-carboxylate?
The IUPAC name of propyl (1S,3aS,3bR,4R,9aR,9bS,11aS)-1-cyclopropyloxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-4-carboxylate (CID 70146704) is propyl (1S,3aS,3bR,4R,9aR,9bS,11aS)-1-cyclopropyloxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-4-carboxylate.
What is the SMILES notation for propyl (1S,3aS,3bR,4R,9aR,9bS,11aS)-1-cyclopropyloxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-4-carboxylate?
The canonical SMILES for propyl (1S,3aS,3bR,4R,9aR,9bS,11aS)-1-cyclopropyloxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-4-carboxylate is CCCOC(=O)[C@H]1C=C2NC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](OC4CC4)CC[C@H]3[C@H]12.
What is the InChIKey of propyl (1S,3aS,3bR,4R,9aR,9bS,11aS)-1-cyclopropyloxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-4-carboxylate?
The InChIKey is KBFJRRIBYQXYTG-AJHGIVLRSA-N. The full InChI is InChI=1S/C25H37NO4/c1-4-13-29-23(28)16-14-19-24(2,12-10-21(27)26-19)18-9-11-25(3)17(22(16)18)7-8-20(25)30-15-5-6-15/h14-18,20,22H,4-13H2,1-3H3,(H,26,27)/t16-,17-,18-,20-,22-,24+,25-/m0/s1.
What are the key properties of propyl (1S,3aS,3bR,4R,9aR,9bS,11aS)-1-cyclopropyloxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-4-carboxylate?
propyl (1S,3aS,3bR,4R,9aR,9bS,11aS)-1-cyclopropyloxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-4-carboxylate has a molecular weight of 415.57 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (1S,3aS,3bR,4R,9aR,9bS,11aS)-1-cyclopropyloxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-4-carboxylate is sourced from PubChem (CID 70146704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).