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-(3-chlorophenyl)urea

C26H34ClN3O2 — CID 59691357

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-(3-chlorophenyl)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-(3-chlorophenyl)urea (PubChem CID 59691357) has the molecular formula C26H34ClN3O2 and a molecular weight of 456.03 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-(3-chlorophenyl)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-(3-chlorophenyl)urea
• PubChem CID: 59691357
• Molecular Formula: C26H34ClN3O2
• Molecular Weight: 456.03 g/mol
• Exact Mass: 455.23
• 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-(3-chlorophenyl)urea
• SMILES: CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](NC(=O)Nc5cccc(Cl)c5)CC[C@H]4[C@@H]3CC[C@@H]12
• InChI: InChI=1S/C26H34ClN3O2/c1-25-13-11-20-18(7-10-22-26(20,2)14-12-23(31)30(22)3)19(25)8-9-21(25)29-24(32)28-17-6-4-5-16(27)15-17/h4-6,12,14-15,18-22H,7-11,13H2,1-3H3,(H2,28,29,32)/t18-,19-,20-,21-,22+,25-,26+/m0/s1
• InChIKey: KGUNATYHZFDQBL-AVLDEFEFSA-N
• XLogP: 5.47
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.03
LogP ≤ 5	5.47
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-(3-chlorophenyl)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-(3-chlorophenyl)urea (CID 59691357) 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-(3-chlorophenyl)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-(3-chlorophenyl)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-(3-chlorophenyl)urea is CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](NC(=O)Nc5cccc(Cl)c5)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-(3-chlorophenyl)urea?

The InChIKey is KGUNATYHZFDQBL-AVLDEFEFSA-N. The full InChI is InChI=1S/C26H34ClN3O2/c1-25-13-11-20-18(7-10-22-26(20,2)14-12-23(31)30(22)3)19(25)8-9-21(25)29-24(32)28-17-6-4-5-16(27)15-17/h4-6,12,14-15,18-22H,7-11,13H2,1-3H3,(H2,28,29,32)/t18-,19-,20-,21-,22+,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-(3-chlorophenyl)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-(3-chlorophenyl)urea has a molecular weight of 456.03 g/mol, XLogP of 5.47, 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-(3-chlorophenyl)urea is sourced from PubChem (CID 59691357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).