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

C38H46N2O5 — CID 59177339

IUPACtert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOCCCOc1cc(C)cc(CN(C(=O)C2=C(c3cccc(-c4ccccc4)c3)CCN(C(=O)OC(C)(C)C)C2)C2CC2)c1
InChIInChI=1S/C38H46N2O5/c1-27-21-28(23-33(22-27)44-20-10-19-43-5)25-40(32-15-16-32)36(41)35-26-39(37(42)45-38(2,3)4)18-17-34(35)31-14-9-13-30(24-31)29-11-7-6-8-12-29/h6-9,11-14,21-24,32H,10,15-20,25-26H2,1-5H3
InChIKeyZJXNEFWGNBUEFN-UHFFFAOYSA-N
MW610.80 g/mol
LogP7.66
Rot. Bonds11

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

tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 59177339) has the molecular formula C38H46N2O5 and a molecular weight of 610.80 g/mol. Its IUPAC name is tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID59177339
Molecular FormulaC38H46N2O5
Molecular Weight610.80 g/mol
Exact Mass610.34
IUPAC Nametert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOCCCOc1cc(C)cc(CN(C(=O)C2=C(c3cccc(-c4ccccc4)c3)CCN(C(=O)OC(C)(C)C)C2)C2CC2)c1
InChIInChI=1S/C38H46N2O5/c1-27-21-28(23-33(22-27)44-20-10-19-43-5)25-40(32-15-16-32)36(41)35-26-39(37(42)45-38(2,3)4)18-17-34(35)31-14-9-13-30(24-31)29-11-7-6-8-12-29/h6-9,11-14,21-24,32H,10,15-20,25-26H2,1-5H3
InChIKeyZJXNEFWGNBUEFN-UHFFFAOYSA-N
XLogP7.66
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.80
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 59177339) is tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is COCCCOc1cc(C)cc(CN(C(=O)C2=C(c3cccc(-c4ccccc4)c3)CCN(C(=O)OC(C)(C)C)C2)C2CC2)c1.
What is the InChIKey of tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ZJXNEFWGNBUEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N2O5/c1-27-21-28(23-33(22-27)44-20-10-19-43-5)25-40(32-15-16-32)36(41)35-26-39(37(42)45-38(2,3)4)18-17-34(35)31-14-9-13-30(24-31)29-11-7-6-8-12-29/h6-9,11-14,21-24,32H,10,15-20,25-26H2,1-5H3.
What are the key properties of tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 610.80 g/mol, XLogP of 7.66, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 59177339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).