1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-(2,3-dichlorophenyl)urea

C26H33Cl2N3O2 — CID 59691361

About 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-(2,3-dichlorophenyl)urea

1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-(2,3-dichlorophenyl)urea (PubChem CID 59691361) has the molecular formula C26H33Cl2N3O2 and a molecular weight of 490.48 g/mol. Its IUPAC name is 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-(2,3-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-(2,3-dichlorophenyl)urea
• PubChem CID: 59691361
• Molecular Formula: C26H33Cl2N3O2
• Molecular Weight: 490.48 g/mol
• Exact Mass: 489.19
• IUPAC Name: 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-(2,3-dichlorophenyl)urea
• SMILES: CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](NC(=O)Nc5cccc(Cl)c5Cl)CC[C@H]4[C@@H]3CC[C@@H]12
• InChI: InChI=1S/C26H33Cl2N3O2/c1-25-13-11-17-15(7-10-21-26(17,2)14-12-22(32)31(21)3)16(25)8-9-20(25)30-24(33)29-19-6-4-5-18(27)23(19)28/h4-6,12,14-17,20-21H,7-11,13H2,1-3H3,(H2,29,30,33)/t15-,16-,17-,20-,21+,25-,26+/m0/s1
• InChIKey: JHMHBWVRQMBMOI-HLIPPOIPSA-N
• XLogP: 6.12
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.48
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-(2,3-dichlorophenyl)urea?

The IUPAC name of 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-(2,3-dichlorophenyl)urea (CID 59691361) is 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-(2,3-dichlorophenyl)urea.

What is the SMILES notation for 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-(2,3-dichlorophenyl)urea?

The canonical SMILES for 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-(2,3-dichlorophenyl)urea is CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](NC(=O)Nc5cccc(Cl)c5Cl)CC[C@H]4[C@@H]3CC[C@@H]12.

What is the InChIKey of 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-(2,3-dichlorophenyl)urea?

The InChIKey is JHMHBWVRQMBMOI-HLIPPOIPSA-N. The full InChI is InChI=1S/C26H33Cl2N3O2/c1-25-13-11-17-15(7-10-21-26(17,2)14-12-22(32)31(21)3)16(25)8-9-20(25)30-24(33)29-19-6-4-5-18(27)23(19)28/h4-6,12,14-17,20-21H,7-11,13H2,1-3H3,(H2,29,30,33)/t15-,16-,17-,20-,21+,25-,26+/m0/s1.

What are the key properties of 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-(2,3-dichlorophenyl)urea?

1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-(2,3-dichlorophenyl)urea has a molecular weight of 490.48 g/mol, XLogP of 6.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 59691361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).