5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[ethyl-[4-(3-methoxyazetidin-2-yl)cyclohexyl]amino]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one

C29H42N4O3S — CID 130267847

About 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[ethyl-[4-(3-methoxyazetidin-2-yl)cyclohexyl]amino]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one

5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[ethyl-[4-(3-methoxyazetidin-2-yl)cyclohexyl]amino]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one (PubChem CID 130267847) has the molecular formula C29H42N4O3S and a molecular weight of 526.75 g/mol. Its IUPAC name is 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[ethyl-[4-(3-methoxyazetidin-2-yl)cyclohexyl]amino]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one.

Molecular Properties

• Compound Name: 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[ethyl-[4-(3-methoxyazetidin-2-yl)cyclohexyl]amino]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
• PubChem CID: 130267847
• Molecular Formula: C29H42N4O3S
• Molecular Weight: 526.75 g/mol
• Exact Mass: 526.30
• IUPAC Name: 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[ethyl-[4-(3-methoxyazetidin-2-yl)cyclohexyl]amino]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
• SMILES: CCN(c1sc2c(c1C)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CCC2)C1CCC(C2NCC2OC)CC1
• InChI: InChI=1S/C29H42N4O3S/c1-6-33(21-11-9-20(10-12-21)26-23(36-5)15-30-26)29-19(4)25-24(37-29)8-7-13-32(28(25)35)16-22-17(2)14-18(3)31-27(22)34/h14,20-21,23,26,30H,6-13,15-16H2,1-5H3,(H,31,34)
• InChIKey: AKZAWDPLAYSNKZ-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.75
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[ethyl-[4-(3-methoxyazetidin-2-yl)cyclohexyl]amino]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?

The IUPAC name of 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[ethyl-[4-(3-methoxyazetidin-2-yl)cyclohexyl]amino]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one (CID 130267847) is 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[ethyl-[4-(3-methoxyazetidin-2-yl)cyclohexyl]amino]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one.

What is the SMILES notation for 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[ethyl-[4-(3-methoxyazetidin-2-yl)cyclohexyl]amino]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?

The canonical SMILES for 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[ethyl-[4-(3-methoxyazetidin-2-yl)cyclohexyl]amino]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one is CCN(c1sc2c(c1C)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CCC2)C1CCC(C2NCC2OC)CC1.

What is the InChIKey of 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[ethyl-[4-(3-methoxyazetidin-2-yl)cyclohexyl]amino]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?

The InChIKey is AKZAWDPLAYSNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O3S/c1-6-33(21-11-9-20(10-12-21)26-23(36-5)15-30-26)29-19(4)25-24(37-29)8-7-13-32(28(25)35)16-22-17(2)14-18(3)31-27(22)34/h14,20-21,23,26,30H,6-13,15-16H2,1-5H3,(H,31,34).

What are the key properties of 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[ethyl-[4-(3-methoxyazetidin-2-yl)cyclohexyl]amino]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?

5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[ethyl-[4-(3-methoxyazetidin-2-yl)cyclohexyl]amino]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one has a molecular weight of 526.75 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[ethyl-[4-(3-methoxyazetidin-2-yl)cyclohexyl]amino]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one is sourced from PubChem (CID 130267847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).