4-[10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-7-oxo-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-5-yl]butanethial

C29H38N2OS — CID 123429556

About 4-[10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-7-oxo-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-5-yl]butanethial

4-[10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-7-oxo-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-5-yl]butanethial (PubChem CID 123429556) has the molecular formula C29H38N2OS and a molecular weight of 462.70 g/mol. Its IUPAC name is 4-[10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-7-oxo-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-5-yl]butanethial.

Molecular Properties

• Compound Name: 4-[10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-7-oxo-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-5-yl]butanethial
• PubChem CID: 123429556
• Molecular Formula: C29H38N2OS
• Molecular Weight: 462.70 g/mol
• Exact Mass: 462.27
• IUPAC Name: 4-[10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-7-oxo-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-5-yl]butanethial
• SMILES: Cc1cncc(C2=CCC3C4CC(CCCC=S)C5=CC(=O)NCCC5(C)C4CCC23C)c1
• InChI: InChI=1S/C29H38N2OS/c1-19-14-21(18-30-17-19)23-7-8-24-22-15-20(6-4-5-13-33)26-16-27(32)31-12-11-29(26,3)25(22)9-10-28(23,24)2/h7,13-14,16-18,20,22,24-25H,4-6,8-12,15H2,1-3H3,(H,31,32)
• InChIKey: NDAVEAZKBGZZLJ-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.70
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-7-oxo-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-5-yl]butanethial?

The IUPAC name of 4-[10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-7-oxo-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-5-yl]butanethial (CID 123429556) is 4-[10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-7-oxo-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-5-yl]butanethial.

What is the SMILES notation for 4-[10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-7-oxo-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-5-yl]butanethial?

The canonical SMILES for 4-[10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-7-oxo-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-5-yl]butanethial is Cc1cncc(C2=CCC3C4CC(CCCC=S)C5=CC(=O)NCCC5(C)C4CCC23C)c1.

What is the InChIKey of 4-[10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-7-oxo-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-5-yl]butanethial?

The InChIKey is NDAVEAZKBGZZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2OS/c1-19-14-21(18-30-17-19)23-7-8-24-22-15-20(6-4-5-13-33)26-16-27(32)31-12-11-29(26,3)25(22)9-10-28(23,24)2/h7,13-14,16-18,20,22,24-25H,4-6,8-12,15H2,1-3H3,(H,31,32).

What are the key properties of 4-[10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-7-oxo-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-5-yl]butanethial?

4-[10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-7-oxo-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-5-yl]butanethial has a molecular weight of 462.70 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10a,12a-dimethyl-1-(5-methyl-3-pyridinyl)-7-oxo-3a,3b,4,5,8,9,10,10b,11,12-decahydro-3H-indeno[4,5-i][3]benzazepin-5-yl]butanethial is sourced from PubChem (CID 123429556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).