tert-butyl 5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-(3-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C38H46N2O7 — CID 59177544

About tert-butyl 5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-(3-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-(3-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 59177544) has the molecular formula C38H46N2O7 and a molecular weight of 642.79 g/mol. Its IUPAC name is tert-butyl 5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-(3-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-(3-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 59177544
• Molecular Formula: C38H46N2O7
• Molecular Weight: 642.79 g/mol
• Exact Mass: 642.33
• IUPAC Name: tert-butyl 5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-(3-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: COCCCOc1cc(CN(C(=O)C2=C(c3cccc(-c4cccc(O)c4)c3)CCN(C(=O)OC(C)(C)C)C2)C2CC2)cc(OC)c1
• InChI: InChI=1S/C38H46N2O7/c1-38(2,3)47-37(43)39-16-15-34(29-11-6-9-27(21-29)28-10-7-12-31(41)22-28)35(25-39)36(42)40(30-13-14-30)24-26-19-32(45-5)23-33(20-26)46-18-8-17-44-4/h6-7,9-12,19-23,30,41H,8,13-18,24-25H2,1-5H3
• InChIKey: VHKGZTIBZIWUEV-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.79
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-(3-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-(3-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 59177544) is tert-butyl 5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-(3-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-(3-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-(3-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COCCCOc1cc(CN(C(=O)C2=C(c3cccc(-c4cccc(O)c4)c3)CCN(C(=O)OC(C)(C)C)C2)C2CC2)cc(OC)c1.

What is the InChIKey of tert-butyl 5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-(3-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is VHKGZTIBZIWUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N2O7/c1-38(2,3)47-37(43)39-16-15-34(29-11-6-9-27(21-29)28-10-7-12-31(41)22-28)35(25-39)36(42)40(30-13-14-30)24-26-19-32(45-5)23-33(20-26)46-18-8-17-44-4/h6-7,9-12,19-23,30,41H,8,13-18,24-25H2,1-5H3.

What are the key properties of tert-butyl 5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-(3-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-(3-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 642.79 g/mol, XLogP of 7.07, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-(3-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 59177544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).