1-[2-[(1R,3aS,3bS,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]propyl]-3-(2-ethoxyphenyl)urea

C31H45N3O3 — CID 70270286

About 1-[2-[(1R,3aS,3bS,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]propyl]-3-(2-ethoxyphenyl)urea

1-[2-[(1R,3aS,3bS,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]propyl]-3-(2-ethoxyphenyl)urea (PubChem CID 70270286) has the molecular formula C31H45N3O3 and a molecular weight of 507.72 g/mol. Its IUPAC name is 1-[2-[(1R,3aS,3bS,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]propyl]-3-(2-ethoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[(1R,3aS,3bS,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]propyl]-3-(2-ethoxyphenyl)urea
• PubChem CID: 70270286
• Molecular Formula: C31H45N3O3
• Molecular Weight: 507.72 g/mol
• Exact Mass: 507.35
• IUPAC Name: 1-[2-[(1R,3aS,3bS,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]propyl]-3-(2-ethoxyphenyl)urea
• SMILES: CCOc1ccccc1NC(=O)NCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C31H45N3O3/c1-6-37-26-10-8-7-9-25(26)33-29(36)32-19-20(2)22-12-13-23-21-11-14-27-31(4,18-16-28(35)34(27)5)24(21)15-17-30(22,23)3/h7-10,16,18,20-24,27H,6,11-15,17,19H2,1-5H3,(H2,32,33,36)/t20?,21-,22+,23-,24-,27?,30+,31+/m0/s1
• InChIKey: BYVNZZBKTBUJIW-DOLVUGIBSA-N
• XLogP: 6.10
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.72
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3aS,3bS,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]propyl]-3-(2-ethoxyphenyl)urea?

The IUPAC name of 1-[2-[(1R,3aS,3bS,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]propyl]-3-(2-ethoxyphenyl)urea (CID 70270286) is 1-[2-[(1R,3aS,3bS,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]propyl]-3-(2-ethoxyphenyl)urea.

What is the SMILES notation for 1-[2-[(1R,3aS,3bS,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]propyl]-3-(2-ethoxyphenyl)urea?

The canonical SMILES for 1-[2-[(1R,3aS,3bS,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]propyl]-3-(2-ethoxyphenyl)urea is CCOc1ccccc1NC(=O)NCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 1-[2-[(1R,3aS,3bS,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]propyl]-3-(2-ethoxyphenyl)urea?

The InChIKey is BYVNZZBKTBUJIW-DOLVUGIBSA-N. The full InChI is InChI=1S/C31H45N3O3/c1-6-37-26-10-8-7-9-25(26)33-29(36)32-19-20(2)22-12-13-23-21-11-14-27-31(4,18-16-28(35)34(27)5)24(21)15-17-30(22,23)3/h7-10,16,18,20-24,27H,6,11-15,17,19H2,1-5H3,(H2,32,33,36)/t20?,21-,22+,23-,24-,27?,30+,31+/m0/s1.

What are the key properties of 1-[2-[(1R,3aS,3bS,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]propyl]-3-(2-ethoxyphenyl)urea?

1-[2-[(1R,3aS,3bS,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]propyl]-3-(2-ethoxyphenyl)urea has a molecular weight of 507.72 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(1R,3aS,3bS,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]propyl]-3-(2-ethoxyphenyl)urea is sourced from PubChem (CID 70270286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).