N-[[(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]methyl]-2-(4-nitrophenyl)propanamide

C29H41N3O4 — CID 57154063

About N-[[(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]methyl]-2-(4-nitrophenyl)propanamide

N-[[(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]methyl]-2-(4-nitrophenyl)propanamide (PubChem CID 57154063) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is N-[[(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]methyl]-2-(4-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: N-[[(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]methyl]-2-(4-nitrophenyl)propanamide
• PubChem CID: 57154063
• Molecular Formula: C29H41N3O4
• Molecular Weight: 495.66 g/mol
• Exact Mass: 495.31
• IUPAC Name: N-[[(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]methyl]-2-(4-nitrophenyl)propanamide
• SMILES: CC(C(=O)NCC1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H41N3O4/c1-18(19-5-8-21(9-6-19)32(35)36)27(34)30-17-20-7-11-23-22-10-12-25-29(3,16-14-26(33)31(25)4)24(22)13-15-28(20,23)2/h5-6,8-9,18,20,22-25H,7,10-17H2,1-4H3,(H,30,34)/t18?,20?,22-,23-,24+,25?,28+,29+/m0/s1
• InChIKey: SQUQPDGLLQNZMB-VLOWHBQISA-N
• XLogP: 5.29
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.66
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(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]methyl]-2-(4-nitrophenyl)propanamide?

The IUPAC name of N-[[(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]methyl]-2-(4-nitrophenyl)propanamide (CID 57154063) is N-[[(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]methyl]-2-(4-nitrophenyl)propanamide.

What is the SMILES notation for N-[[(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]methyl]-2-(4-nitrophenyl)propanamide?

The canonical SMILES for N-[[(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]methyl]-2-(4-nitrophenyl)propanamide is CC(C(=O)NCC1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[[(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]methyl]-2-(4-nitrophenyl)propanamide?

The InChIKey is SQUQPDGLLQNZMB-VLOWHBQISA-N. The full InChI is InChI=1S/C29H41N3O4/c1-18(19-5-8-21(9-6-19)32(35)36)27(34)30-17-20-7-11-23-22-10-12-25-29(3,16-14-26(33)31(25)4)24(22)13-15-28(20,23)2/h5-6,8-9,18,20,22-25H,7,10-17H2,1-4H3,(H,30,34)/t18?,20?,22-,23-,24+,25?,28+,29+/m0/s1.

What are the key properties of N-[[(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]methyl]-2-(4-nitrophenyl)propanamide?

N-[[(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]methyl]-2-(4-nitrophenyl)propanamide has a molecular weight of 495.66 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(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]methyl]-2-(4-nitrophenyl)propanamide is sourced from PubChem (CID 57154063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).