2-[(1R,9aR,11aR)-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]-N-(6-formamido-3-pyridinyl)acetamide

C27H36N4O3 — CID 11363271

About 2-[(1R,9aR,11aR)-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]-N-(6-formamido-3-pyridinyl)acetamide

2-[(1R,9aR,11aR)-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]-N-(6-formamido-3-pyridinyl)acetamide (PubChem CID 11363271) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is 2-[(1R,9aR,11aR)-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]-N-(6-formamido-3-pyridinyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1R,9aR,11aR)-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]-N-(6-formamido-3-pyridinyl)acetamide
• PubChem CID: 11363271
• Molecular Formula: C27H36N4O3
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.28
• IUPAC Name: 2-[(1R,9aR,11aR)-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]-N-(6-formamido-3-pyridinyl)acetamide
• SMILES: CN1C(=O)C=C[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4CC(=O)Nc4ccc(NC=O)nc4)C3CCC12
• InChI: InChI=1S/C27H36N4O3/c1-26-12-10-21-19(6-8-22-27(21,2)13-11-25(34)31(22)3)20(26)7-4-17(26)14-24(33)30-18-5-9-23(28-15-18)29-16-32/h5,9,11,13,15-17,19-22H,4,6-8,10,12,14H2,1-3H3,(H,30,33)(H,28,29,32)/t17-,19?,20?,21?,22?,26-,27-/m1/s1
• InChIKey: DRTGNCCRASGFDS-JWLZOUNUSA-N
• XLogP: 4.23
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,9aR,11aR)-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]-N-(6-formamido-3-pyridinyl)acetamide?

The IUPAC name of 2-[(1R,9aR,11aR)-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]-N-(6-formamido-3-pyridinyl)acetamide (CID 11363271) is 2-[(1R,9aR,11aR)-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]-N-(6-formamido-3-pyridinyl)acetamide.

What is the SMILES notation for 2-[(1R,9aR,11aR)-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]-N-(6-formamido-3-pyridinyl)acetamide?

The canonical SMILES for 2-[(1R,9aR,11aR)-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]-N-(6-formamido-3-pyridinyl)acetamide is CN1C(=O)C=C[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4CC(=O)Nc4ccc(NC=O)nc4)C3CCC12.

What is the InChIKey of 2-[(1R,9aR,11aR)-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]-N-(6-formamido-3-pyridinyl)acetamide?

The InChIKey is DRTGNCCRASGFDS-JWLZOUNUSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-26-12-10-21-19(6-8-22-27(21,2)13-11-25(34)31(22)3)20(26)7-4-17(26)14-24(33)30-18-5-9-23(28-15-18)29-16-32/h5,9,11,13,15-17,19-22H,4,6-8,10,12,14H2,1-3H3,(H,30,33)(H,28,29,32)/t17-,19?,20?,21?,22?,26-,27-/m1/s1.

What are the key properties of 2-[(1R,9aR,11aR)-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]-N-(6-formamido-3-pyridinyl)acetamide?

2-[(1R,9aR,11aR)-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]-N-(6-formamido-3-pyridinyl)acetamide has a molecular weight of 464.61 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,9aR,11aR)-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]-N-(6-formamido-3-pyridinyl)acetamide is sourced from PubChem (CID 11363271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).