(3aS,3bR,5aR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione;(3aS,3bR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione

C42H60N2O6 — CID 70170508

About (3aS,3bR,5aR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione;(3aS,3bR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione

(3aS,3bR,5aR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione;(3aS,3bR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione (PubChem CID 70170508) has the molecular formula C42H60N2O6 and a molecular weight of 688.95 g/mol. Its IUPAC name is (3aS,3bR,5aR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione;(3aS,3bR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione.

Molecular Properties

• Compound Name: (3aS,3bR,5aR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione;(3aS,3bR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione
• PubChem CID: 70170508
• Molecular Formula: C42H60N2O6
• Molecular Weight: 688.95 g/mol
• Exact Mass: 688.45
• IUPAC Name: (3aS,3bR,5aR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione;(3aS,3bR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione
• SMILES: C[C@]12C(OC3CC3)CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.C[C@]12CC[C@H]3[C@@H](CC=C4NC(=O)CC(OC5CC5)[C@@]43C)[C@@H]1CCC2=O
• InChI: InChI=1S/C21H31NO3.C21H29NO3/c2*1-20-10-9-15-13(14(20)6-8-17(20)23)5-7-16-21(15,2)18(11-19(24)22-16)25-12-3-4-12/h12-16,18H,3-11H2,1-2H3,(H,22,24);7,12-15,18H,3-6,8-11H2,1-2H3,(H,22,24)/t13-,14-,15-,16+,18?,20-,21+;13-,14-,15-,18?,20-,21+/m00/s1
• InChIKey: NKSCXABTNYSUEA-NVZLCHMQSA-N
• XLogP: 6.59
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.95
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,5aR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione;(3aS,3bR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione?

The IUPAC name of (3aS,3bR,5aR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione;(3aS,3bR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione (CID 70170508) is (3aS,3bR,5aR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione;(3aS,3bR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione.

What is the SMILES notation for (3aS,3bR,5aR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione;(3aS,3bR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione?

The canonical SMILES for (3aS,3bR,5aR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione;(3aS,3bR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione is C[C@]12C(OC3CC3)CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.C[C@]12CC[C@H]3[C@@H](CC=C4NC(=O)CC(OC5CC5)[C@@]43C)[C@@H]1CCC2=O.

What is the InChIKey of (3aS,3bR,5aR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione;(3aS,3bR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione?

The InChIKey is NKSCXABTNYSUEA-NVZLCHMQSA-N. The full InChI is InChI=1S/C21H31NO3.C21H29NO3/c2*1-20-10-9-15-13(14(20)6-8-17(20)23)5-7-16-21(15,2)18(11-19(24)22-16)25-12-3-4-12/h12-16,18H,3-11H2,1-2H3,(H,22,24);7,12-15,18H,3-6,8-11H2,1-2H3,(H,22,24)/t13-,14-,15-,16+,18?,20-,21+;13-,14-,15-,18?,20-,21+/m00/s1.

What are the key properties of (3aS,3bR,5aR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione;(3aS,3bR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione?

(3aS,3bR,5aR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione;(3aS,3bR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione has a molecular weight of 688.95 g/mol, XLogP of 6.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,3bR,5aR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione;(3aS,3bR,9aR,9bS,11aS)-9-cyclopropyloxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione is sourced from PubChem (CID 70170508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).