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

C30H44N4O4S — CID 126624190

IUPAC5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[[4-[3-(2-methoxyethoxy)azetidin-1-yl]cyclohexyl]-methylamino]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
SMILESCOCCOC1CN(C2CCC(N(C)c3sc4c(c3C)C(=O)N(Cc3c(C)cc(C)[nH]c3=O)CCC4)CC2)C1
InChIInChI=1S/C30H44N4O4S/c1-19-15-20(2)31-28(35)25(19)18-33-12-6-7-26-27(29(33)36)21(3)30(39-26)32(4)22-8-10-23(11-9-22)34-16-24(17-34)38-14-13-37-5/h15,22-24H,6-14,16-18H2,1-5H3,(H,31,35)
InChIKeyXAZDVHUROPTCCC-UHFFFAOYSA-N
MW556.77 g/mol
LogP4.04
Rot. Bonds9

About 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[[4-[3-(2-methoxyethoxy)azetidin-1-yl]cyclohexyl]-methylamino]-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-[[4-[3-(2-methoxyethoxy)azetidin-1-yl]cyclohexyl]-methylamino]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one (PubChem CID 126624190) has the molecular formula C30H44N4O4S and a molecular weight of 556.77 g/mol. Its IUPAC name is 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[[4-[3-(2-methoxyethoxy)azetidin-1-yl]cyclohexyl]-methylamino]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one.

Molecular Properties

Compound Name5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[[4-[3-(2-methoxyethoxy)azetidin-1-yl]cyclohexyl]-methylamino]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
PubChem CID126624190
Molecular FormulaC30H44N4O4S
Molecular Weight556.77 g/mol
Exact Mass556.31
IUPAC Name5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[[4-[3-(2-methoxyethoxy)azetidin-1-yl]cyclohexyl]-methylamino]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
SMILESCOCCOC1CN(C2CCC(N(C)c3sc4c(c3C)C(=O)N(Cc3c(C)cc(C)[nH]c3=O)CCC4)CC2)C1
InChIInChI=1S/C30H44N4O4S/c1-19-15-20(2)31-28(35)25(19)18-33-12-6-7-26-27(29(33)36)21(3)30(39-26)32(4)22-8-10-23(11-9-22)34-16-24(17-34)38-14-13-37-5/h15,22-24H,6-14,16-18H2,1-5H3,(H,31,35)
InChIKeyXAZDVHUROPTCCC-UHFFFAOYSA-N
XLogP4.04
TPSA78.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.77
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[[4-[3-(2-methoxyethoxy)azetidin-1-yl]cyclohexyl]-methylamino]-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-[[4-[3-(2-methoxyethoxy)azetidin-1-yl]cyclohexyl]-methylamino]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one (CID 126624190) is 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[[4-[3-(2-methoxyethoxy)azetidin-1-yl]cyclohexyl]-methylamino]-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-[[4-[3-(2-methoxyethoxy)azetidin-1-yl]cyclohexyl]-methylamino]-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-[[4-[3-(2-methoxyethoxy)azetidin-1-yl]cyclohexyl]-methylamino]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one is COCCOC1CN(C2CCC(N(C)c3sc4c(c3C)C(=O)N(Cc3c(C)cc(C)[nH]c3=O)CCC4)CC2)C1.
What is the InChIKey of 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[[4-[3-(2-methoxyethoxy)azetidin-1-yl]cyclohexyl]-methylamino]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?
The InChIKey is XAZDVHUROPTCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O4S/c1-19-15-20(2)31-28(35)25(19)18-33-12-6-7-26-27(29(33)36)21(3)30(39-26)32(4)22-8-10-23(11-9-22)34-16-24(17-34)38-14-13-37-5/h15,22-24H,6-14,16-18H2,1-5H3,(H,31,35).
What are the key properties of 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[[4-[3-(2-methoxyethoxy)azetidin-1-yl]cyclohexyl]-methylamino]-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-[[4-[3-(2-methoxyethoxy)azetidin-1-yl]cyclohexyl]-methylamino]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one has a molecular weight of 556.77 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[[4-[3-(2-methoxyethoxy)azetidin-1-yl]cyclohexyl]-methylamino]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one is sourced from PubChem (CID 126624190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).