aminomethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]acetyl]amino]benzoate

C30H41N3O4 — CID 68670366

About aminomethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]acetyl]amino]benzoate

aminomethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]acetyl]amino]benzoate (PubChem CID 68670366) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is aminomethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: aminomethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]acetyl]amino]benzoate
• PubChem CID: 68670366
• Molecular Formula: C30H41N3O4
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.31
• IUPAC Name: aminomethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]acetyl]amino]benzoate
• SMILES: CCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC(=O)Nc5ccccc5C(=O)OCN)CC[C@H]4[C@@H]3CC[C@@H]12
• InChI: InChI=1S/C30H41N3O4/c1-4-33-25-12-10-20-22-11-9-19(29(22,2)15-13-23(20)30(25,3)16-14-27(33)35)17-26(34)32-24-8-6-5-7-21(24)28(36)37-18-31/h5-8,14,16,19-20,22-23,25H,4,9-13,15,17-18,31H2,1-3H3,(H,32,34)/t19-,20+,22+,23+,25-,29-,30-/m1/s1
• InChIKey: MPRYQPGFFLFGRQ-TVVRWKCHSA-N
• XLogP: 4.73
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of aminomethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]acetyl]amino]benzoate?

The IUPAC name of aminomethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]acetyl]amino]benzoate (CID 68670366) is aminomethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]acetyl]amino]benzoate.

What is the SMILES notation for aminomethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]acetyl]amino]benzoate?

The canonical SMILES for aminomethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]acetyl]amino]benzoate is CCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC(=O)Nc5ccccc5C(=O)OCN)CC[C@H]4[C@@H]3CC[C@@H]12.

What is the InChIKey of aminomethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]acetyl]amino]benzoate?

The InChIKey is MPRYQPGFFLFGRQ-TVVRWKCHSA-N. The full InChI is InChI=1S/C30H41N3O4/c1-4-33-25-12-10-20-22-11-9-19(29(22,2)15-13-23(20)30(25,3)16-14-27(33)35)17-26(34)32-24-8-6-5-7-21(24)28(36)37-18-31/h5-8,14,16,19-20,22-23,25H,4,9-13,15,17-18,31H2,1-3H3,(H,32,34)/t19-,20+,22+,23+,25-,29-,30-/m1/s1.

What are the key properties of aminomethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]acetyl]amino]benzoate?

aminomethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]acetyl]amino]benzoate has a molecular weight of 507.68 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for aminomethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 68670366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).