tert-butyl 5-(cyclopropylcarbamoyl)-4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C29H36N2O6 — CID 59177547

About tert-butyl 5-(cyclopropylcarbamoyl)-4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-(cyclopropylcarbamoyl)-4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 59177547) has the molecular formula C29H36N2O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is tert-butyl 5-(cyclopropylcarbamoyl)-4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-(cyclopropylcarbamoyl)-4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 59177547
• Molecular Formula: C29H36N2O6
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.26
• IUPAC Name: tert-butyl 5-(cyclopropylcarbamoyl)-4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: COc1cc(OC)cc(OCc2cccc(C3=C(C(=O)NC4CC4)CN(C(=O)OC(C)(C)C)CC3)c2)c1
• InChI: InChI=1S/C29H36N2O6/c1-29(2,3)37-28(33)31-12-11-25(26(17-31)27(32)30-21-9-10-21)20-8-6-7-19(13-20)18-36-24-15-22(34-4)14-23(16-24)35-5/h6-8,13-16,21H,9-12,17-18H2,1-5H3,(H,30,32)
• InChIKey: FSVKWBLZNRCNQZ-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(cyclopropylcarbamoyl)-4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 5-(cyclopropylcarbamoyl)-4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 59177547) is tert-butyl 5-(cyclopropylcarbamoyl)-4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-(cyclopropylcarbamoyl)-4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 5-(cyclopropylcarbamoyl)-4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COc1cc(OC)cc(OCc2cccc(C3=C(C(=O)NC4CC4)CN(C(=O)OC(C)(C)C)CC3)c2)c1.

What is the InChIKey of tert-butyl 5-(cyclopropylcarbamoyl)-4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is FSVKWBLZNRCNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O6/c1-29(2,3)37-28(33)31-12-11-25(26(17-31)27(32)30-21-9-10-21)20-8-6-7-19(13-20)18-36-24-15-22(34-4)14-23(16-24)35-5/h6-8,13-16,21H,9-12,17-18H2,1-5H3,(H,30,32).

What are the key properties of tert-butyl 5-(cyclopropylcarbamoyl)-4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 5-(cyclopropylcarbamoyl)-4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 508.62 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-(cyclopropylcarbamoyl)-4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 59177547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).