1-[(3aS,3bS,9aR,9bR,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]-3-tert-butylurea

C24H41N3O2 — CID 57221987

About 1-[(3aS,3bS,9aR,9bR,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]-3-tert-butylurea

1-[(3aS,3bS,9aR,9bR,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]-3-tert-butylurea (PubChem CID 57221987) has the molecular formula C24H41N3O2 and a molecular weight of 403.61 g/mol. Its IUPAC name is 1-[(3aS,3bS,9aR,9bR,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]-3-tert-butylurea.

Molecular Properties

• Compound Name: 1-[(3aS,3bS,9aR,9bR,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]-3-tert-butylurea
• PubChem CID: 57221987
• Molecular Formula: C24H41N3O2
• Molecular Weight: 403.61 g/mol
• Exact Mass: 403.32
• IUPAC Name: 1-[(3aS,3bS,9aR,9bR,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]-3-tert-butylurea
• SMILES: CN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(NC(=O)NC(C)(C)C)CC[C@@H]12
• InChI: InChI=1S/C24H41N3O2/c1-22(2,3)26-21(29)25-18-9-8-16-15-7-10-19-24(5,14-12-20(28)27(19)6)17(15)11-13-23(16,18)4/h15-19H,7-14H2,1-6H3,(H2,25,26,29)/t15-,16-,17+,18?,19?,23-,24+/m0/s1
• InChIKey: AIHLDWVMLUOUTP-VCKBVTCQSA-N
• XLogP: 4.32
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.61
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,3bS,9aR,9bR,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]-3-tert-butylurea?

The IUPAC name of 1-[(3aS,3bS,9aR,9bR,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]-3-tert-butylurea (CID 57221987) is 1-[(3aS,3bS,9aR,9bR,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]-3-tert-butylurea.

What is the SMILES notation for 1-[(3aS,3bS,9aR,9bR,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]-3-tert-butylurea?

The canonical SMILES for 1-[(3aS,3bS,9aR,9bR,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]-3-tert-butylurea is CN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(NC(=O)NC(C)(C)C)CC[C@@H]12.

What is the InChIKey of 1-[(3aS,3bS,9aR,9bR,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]-3-tert-butylurea?

The InChIKey is AIHLDWVMLUOUTP-VCKBVTCQSA-N. The full InChI is InChI=1S/C24H41N3O2/c1-22(2,3)26-21(29)25-18-9-8-16-15-7-10-19-24(5,14-12-20(28)27(19)6)17(15)11-13-23(16,18)4/h15-19H,7-14H2,1-6H3,(H2,25,26,29)/t15-,16-,17+,18?,19?,23-,24+/m0/s1.

What are the key properties of 1-[(3aS,3bS,9aR,9bR,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]-3-tert-butylurea?

1-[(3aS,3bS,9aR,9bR,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]-3-tert-butylurea has a molecular weight of 403.61 g/mol, XLogP of 4.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS,3bS,9aR,9bR,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]-3-tert-butylurea is sourced from PubChem (CID 57221987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).