1-[[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-phenylurea

C27H39N3O2 — CID 22871992

About 1-[[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-phenylurea

1-[[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-phenylurea (PubChem CID 22871992) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 1-[[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-phenylurea
• PubChem CID: 22871992
• Molecular Formula: C27H39N3O2
• Molecular Weight: 437.63 g/mol
• Exact Mass: 437.30
• IUPAC Name: 1-[[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-phenylurea
• SMILES: CN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(CNC(=O)Nc5ccccc5)CC[C@H]4[C@@H]3CC[C@@H]12
• InChI: InChI=1S/C27H39N3O2/c1-26-15-13-22-20(10-12-23-27(22,2)16-14-24(31)30(23)3)21(26)11-9-18(26)17-28-25(32)29-19-7-5-4-6-8-19/h4-8,18,20-23H,9-17H2,1-3H3,(H2,28,29,32)/t18?,20-,21-,22-,23+,26+,27+/m0/s1
• InChIKey: FEYQHTRDSGJXEG-DETJOVKOSA-N
• XLogP: 5.29
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.63
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-phenylurea?

The IUPAC name of 1-[[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-phenylurea (CID 22871992) is 1-[[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-phenylurea.

What is the SMILES notation for 1-[[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-phenylurea?

The canonical SMILES for 1-[[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-phenylurea is CN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(CNC(=O)Nc5ccccc5)CC[C@H]4[C@@H]3CC[C@@H]12.

What is the InChIKey of 1-[[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-phenylurea?

The InChIKey is FEYQHTRDSGJXEG-DETJOVKOSA-N. The full InChI is InChI=1S/C27H39N3O2/c1-26-15-13-22-20(10-12-23-27(22,2)16-14-24(31)30(23)3)21(26)11-9-18(26)17-28-25(32)29-19-7-5-4-6-8-19/h4-8,18,20-23H,9-17H2,1-3H3,(H2,28,29,32)/t18?,20-,21-,22-,23+,26+,27+/m0/s1.

What are the key properties of 1-[[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-phenylurea?

1-[[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-phenylurea has a molecular weight of 437.63 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-phenylurea is sourced from PubChem (CID 22871992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).