methyl 3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(4-methyl-4,5-dihydrocycloocta[b]furan-2-yl)phenyl]thiophene-2-carboxylate

C35H39NO3S — CID 123346867

About methyl 3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(4-methyl-4,5-dihydrocycloocta[b]furan-2-yl)phenyl]thiophene-2-carboxylate

methyl 3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(4-methyl-4,5-dihydrocycloocta[b]furan-2-yl)phenyl]thiophene-2-carboxylate (PubChem CID 123346867) has the molecular formula C35H39NO3S and a molecular weight of 553.77 g/mol. Its IUPAC name is methyl 3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(4-methyl-4,5-dihydrocycloocta[b]furan-2-yl)phenyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(4-methyl-4,5-dihydrocycloocta[b]furan-2-yl)phenyl]thiophene-2-carboxylate
• PubChem CID: 123346867
• Molecular Formula: C35H39NO3S
• Molecular Weight: 553.77 g/mol
• Exact Mass: 553.27
• IUPAC Name: methyl 3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(4-methyl-4,5-dihydrocycloocta[b]furan-2-yl)phenyl]thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(-c2ccc(-c3cc4c(o3)C=CC=CCC4C)cc2)cc1C1=C(C2CCCCC2)CN(C)CC1
• InChI: InChI=1S/C35H39NO3S/c1-23-10-6-4-9-13-31-28(23)20-32(39-31)25-14-16-26(17-15-25)33-21-29(34(40-33)35(37)38-3)27-18-19-36(2)22-30(27)24-11-7-5-8-12-24/h4,6,9,13-17,20-21,23-24H,5,7-8,10-12,18-19,22H2,1-3H3
• InChIKey: LPAHUWOXGIFAID-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 42.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.77
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(4-methyl-4,5-dihydrocycloocta[b]furan-2-yl)phenyl]thiophene-2-carboxylate?

The IUPAC name of methyl 3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(4-methyl-4,5-dihydrocycloocta[b]furan-2-yl)phenyl]thiophene-2-carboxylate (CID 123346867) is methyl 3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(4-methyl-4,5-dihydrocycloocta[b]furan-2-yl)phenyl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(4-methyl-4,5-dihydrocycloocta[b]furan-2-yl)phenyl]thiophene-2-carboxylate?

The canonical SMILES for methyl 3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(4-methyl-4,5-dihydrocycloocta[b]furan-2-yl)phenyl]thiophene-2-carboxylate is COC(=O)c1sc(-c2ccc(-c3cc4c(o3)C=CC=CCC4C)cc2)cc1C1=C(C2CCCCC2)CN(C)CC1.

What is the InChIKey of methyl 3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(4-methyl-4,5-dihydrocycloocta[b]furan-2-yl)phenyl]thiophene-2-carboxylate?

The InChIKey is LPAHUWOXGIFAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39NO3S/c1-23-10-6-4-9-13-31-28(23)20-32(39-31)25-14-16-26(17-15-25)33-21-29(34(40-33)35(37)38-3)27-18-19-36(2)22-30(27)24-11-7-5-8-12-24/h4,6,9,13-17,20-21,23-24H,5,7-8,10-12,18-19,22H2,1-3H3.

What are the key properties of methyl 3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(4-methyl-4,5-dihydrocycloocta[b]furan-2-yl)phenyl]thiophene-2-carboxylate?

methyl 3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(4-methyl-4,5-dihydrocycloocta[b]furan-2-yl)phenyl]thiophene-2-carboxylate has a molecular weight of 553.77 g/mol, XLogP of 9.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(4-methyl-4,5-dihydrocycloocta[b]furan-2-yl)phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 123346867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).