methyl 5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1,3-dimethylpyrazole-4-carboxylate

C36H40N4O6S — CID 91416389

About methyl 5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1,3-dimethylpyrazole-4-carboxylate

methyl 5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1,3-dimethylpyrazole-4-carboxylate (PubChem CID 91416389) has the molecular formula C36H40N4O6S and a molecular weight of 656.81 g/mol. Its IUPAC name is methyl 5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1,3-dimethylpyrazole-4-carboxylate
• PubChem CID: 91416389
• Molecular Formula: C36H40N4O6S
• Molecular Weight: 656.81 g/mol
• Exact Mass: 656.27
• IUPAC Name: methyl 5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1,3-dimethylpyrazole-4-carboxylate
• SMILES: COC(=O)c1c(C)nn(C)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(C=O)=C(C)C)cc3n2C1
• InChI: InChI=1S/C36H40N4O6S/c1-21(2)47(44,20-41)38-35(42)24-12-14-29-30(18-24)40-19-26(33-31(36(43)46-6)22(3)37-39(33)4)16-25-17-27(45-5)13-15-28(25)34(40)32(29)23-10-8-7-9-11-23/h12-18,20,23H,7-11,19H2,1-6H3,(H,38,42,44)
• InChIKey: CRQKVQGSMCUKRP-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 121.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.81
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1,3-dimethylpyrazole-4-carboxylate?

The IUPAC name of methyl 5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1,3-dimethylpyrazole-4-carboxylate (CID 91416389) is methyl 5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1,3-dimethylpyrazole-4-carboxylate.

What is the SMILES notation for methyl 5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1,3-dimethylpyrazole-4-carboxylate?

The canonical SMILES for methyl 5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1,3-dimethylpyrazole-4-carboxylate is COC(=O)c1c(C)nn(C)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(C=O)=C(C)C)cc3n2C1.

What is the InChIKey of methyl 5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1,3-dimethylpyrazole-4-carboxylate?

The InChIKey is CRQKVQGSMCUKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O6S/c1-21(2)47(44,20-41)38-35(42)24-12-14-29-30(18-24)40-19-26(33-31(36(43)46-6)22(3)37-39(33)4)16-25-17-27(45-5)13-15-28(25)34(40)32(29)23-10-8-7-9-11-23/h12-18,20,23H,7-11,19H2,1-6H3,(H,38,42,44).

What are the key properties of methyl 5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1,3-dimethylpyrazole-4-carboxylate?

methyl 5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 656.81 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[13-cyclohexyl-10-[(formyl-oxo-propan-2-ylidene-λ6-sulfanyl)carbamoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl]-1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 91416389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).