3-[4-(3-bromo-2-methylphenoxy)cyclohexyl]propanal;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-2-carboxylate

C59H67BrN4O7S — CID 170321193

About 3-[4-(3-bromo-2-methylphenoxy)cyclohexyl]propanal;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-2-carboxylate

3-[4-(3-bromo-2-methylphenoxy)cyclohexyl]propanal;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-2-carboxylate (PubChem CID 170321193) has the molecular formula C59H67BrN4O7S and a molecular weight of 1056.18 g/mol. Its IUPAC name is 3-[4-(3-bromo-2-methylphenoxy)cyclohexyl]propanal;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 3-[4-(3-bromo-2-methylphenoxy)cyclohexyl]propanal;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-2-carboxylate
• PubChem CID: 170321193
• Molecular Formula: C59H67BrN4O7S
• Molecular Weight: 1056.18 g/mol
• Exact Mass: 1054.39
• IUPAC Name: 3-[4-(3-bromo-2-methylphenoxy)cyclohexyl]propanal;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-2-carboxylate
• SMILES: Cc1c(Br)cccc1OC1CCC(CCC=O)CC1.Cc1c(OC2CCC(CCC=O)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C43H46N4O5S.C16H21BrO2/c1-27-31(12-8-15-36(27)51-30-19-17-28(18-20-30)10-9-25-48)32-21-22-38(45-39(32)41(50)52-43(2,3)4)47-24-23-29-11-7-13-33(34(29)26-47)40(49)46-42-44-35-14-5-6-16-37(35)53-42;1-12-15(17)5-2-6-16(12)19-14-9-7-13(8-10-14)4-3-11-18/h5-8,11-16,21-22,25,28,30H,9-10,17-20,23-24,26H2,1-4H3,(H,44,46,49);2,5-6,11,13-14H,3-4,7-10H2,1H3
• InChIKey: HCHAMRFZQYBMKV-UHFFFAOYSA-N
• XLogP: 14.03
• TPSA: 137.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.18
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-bromo-2-methylphenoxy)cyclohexyl]propanal;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-2-carboxylate?

The IUPAC name of 3-[4-(3-bromo-2-methylphenoxy)cyclohexyl]propanal;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-2-carboxylate (CID 170321193) is 3-[4-(3-bromo-2-methylphenoxy)cyclohexyl]propanal;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-2-carboxylate.

What is the SMILES notation for 3-[4-(3-bromo-2-methylphenoxy)cyclohexyl]propanal;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-2-carboxylate?

The canonical SMILES for 3-[4-(3-bromo-2-methylphenoxy)cyclohexyl]propanal;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-2-carboxylate is Cc1c(Br)cccc1OC1CCC(CCC=O)CC1.Cc1c(OC2CCC(CCC=O)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C.

What is the InChIKey of 3-[4-(3-bromo-2-methylphenoxy)cyclohexyl]propanal;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-2-carboxylate?

The InChIKey is HCHAMRFZQYBMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N4O5S.C16H21BrO2/c1-27-31(12-8-15-36(27)51-30-19-17-28(18-20-30)10-9-25-48)32-21-22-38(45-39(32)41(50)52-43(2,3)4)47-24-23-29-11-7-13-33(34(29)26-47)40(49)46-42-44-35-14-5-6-16-37(35)53-42;1-12-15(17)5-2-6-16(12)19-14-9-7-13(8-10-14)4-3-11-18/h5-8,11-16,21-22,25,28,30H,9-10,17-20,23-24,26H2,1-4H3,(H,44,46,49);2,5-6,11,13-14H,3-4,7-10H2,1H3.

What are the key properties of 3-[4-(3-bromo-2-methylphenoxy)cyclohexyl]propanal;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-2-carboxylate?

3-[4-(3-bromo-2-methylphenoxy)cyclohexyl]propanal;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-2-carboxylate has a molecular weight of 1056.18 g/mol, XLogP of 14.03, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-bromo-2-methylphenoxy)cyclohexyl]propanal;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170321193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).