N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-3-[(methyl-λ3-iodanylidene)methyl]-1,4-diazabicyclo[4.1.0]hepta-2,4-diene-5-carboxamide

C27H34IN3O4S — CID 163606577

About N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-3-[(methyl-λ3-iodanylidene)methyl]-1,4-diazabicyclo[4.1.0]hepta-2,4-diene-5-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-3-[(methyl-λ3-iodanylidene)methyl]-1,4-diazabicyclo[4.1.0]hepta-2,4-diene-5-carboxamide (PubChem CID 163606577) has the molecular formula C27H34IN3O4S and a molecular weight of 623.56 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-3-[(methyl-λ3-iodanylidene)methyl]-1,4-diazabicyclo[4.1.0]hepta-2,4-diene-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-3-[(methyl-λ3-iodanylidene)methyl]-1,4-diazabicyclo[4.1.0]hepta-2,4-diene-5-carboxamide
• PubChem CID: 163606577
• Molecular Formula: C27H34IN3O4S
• Molecular Weight: 623.56 g/mol
• Exact Mass: 623.13
• IUPAC Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-3-[(methyl-λ3-iodanylidene)methyl]-1,4-diazabicyclo[4.1.0]hepta-2,4-diene-5-carboxamide
• SMILES: C/I=C/C1=CN2CC2C(C(=O)Nc2ccc(C3(O)CCS(=O)(=O)CC3)cc2C2=CCC(C)(C)CC2)=N1
• InChI: InChI=1S/C27H34IN3O4S/c1-26(2)8-6-18(7-9-26)21-14-19(27(33)10-12-36(34,35)13-11-27)4-5-22(21)30-25(32)24-23-17-31(23)16-20(29-24)15-28-3/h4-6,14-16,23,33H,7-13,17H2,1-3H3,(H,30,32)
• InChIKey: HCIBOOYGWHPHQH-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 98.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.56
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-3-[(methyl-λ3-iodanylidene)methyl]-1,4-diazabicyclo[4.1.0]hepta-2,4-diene-5-carboxamide?

The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-3-[(methyl-λ3-iodanylidene)methyl]-1,4-diazabicyclo[4.1.0]hepta-2,4-diene-5-carboxamide (CID 163606577) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-3-[(methyl-λ3-iodanylidene)methyl]-1,4-diazabicyclo[4.1.0]hepta-2,4-diene-5-carboxamide.

What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-3-[(methyl-λ3-iodanylidene)methyl]-1,4-diazabicyclo[4.1.0]hepta-2,4-diene-5-carboxamide?

The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-3-[(methyl-λ3-iodanylidene)methyl]-1,4-diazabicyclo[4.1.0]hepta-2,4-diene-5-carboxamide is C/I=C/C1=CN2CC2C(C(=O)Nc2ccc(C3(O)CCS(=O)(=O)CC3)cc2C2=CCC(C)(C)CC2)=N1.

What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-3-[(methyl-λ3-iodanylidene)methyl]-1,4-diazabicyclo[4.1.0]hepta-2,4-diene-5-carboxamide?

The InChIKey is HCIBOOYGWHPHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34IN3O4S/c1-26(2)8-6-18(7-9-26)21-14-19(27(33)10-12-36(34,35)13-11-27)4-5-22(21)30-25(32)24-23-17-31(23)16-20(29-24)15-28-3/h4-6,14-16,23,33H,7-13,17H2,1-3H3,(H,30,32).

What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-3-[(methyl-λ3-iodanylidene)methyl]-1,4-diazabicyclo[4.1.0]hepta-2,4-diene-5-carboxamide?

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-3-[(methyl-λ3-iodanylidene)methyl]-1,4-diazabicyclo[4.1.0]hepta-2,4-diene-5-carboxamide has a molecular weight of 623.56 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-1,1-dioxothian-4-yl)phenyl]-3-[(methyl-λ3-iodanylidene)methyl]-1,4-diazabicyclo[4.1.0]hepta-2,4-diene-5-carboxamide is sourced from PubChem (CID 163606577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).