(5-methoxycarbonyl-2-pyridinyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate

C32H39N3O6 — CID 69444935

IUPAC(5-methoxycarbonyl-2-pyridinyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2c(C)nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c2-c2ccc(C)cc2)nc1
InChIInChI=1S/C32H39N3O6/c1-19(2)15-26-25(17-34-31(38)41-32(5,6)7)28(22-11-9-20(3)10-12-22)27(21(4)35-26)30(37)40-18-24-14-13-23(16-33-24)29(36)39-8/h9-14,16,19H,15,17-18H2,1-8H3,(H,34,38)
InChIKeyKARZQSVKUNQNOB-UHFFFAOYSA-N
MW561.68 g/mol
LogP6.13
Rot. Bonds9

About (5-methoxycarbonyl-2-pyridinyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate

(5-methoxycarbonyl-2-pyridinyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate (PubChem CID 69444935) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is (5-methoxycarbonyl-2-pyridinyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name(5-methoxycarbonyl-2-pyridinyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate
PubChem CID69444935
Molecular FormulaC32H39N3O6
Molecular Weight561.68 g/mol
Exact Mass561.28
IUPAC Name(5-methoxycarbonyl-2-pyridinyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2c(C)nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c2-c2ccc(C)cc2)nc1
InChIInChI=1S/C32H39N3O6/c1-19(2)15-26-25(17-34-31(38)41-32(5,6)7)28(22-11-9-20(3)10-12-22)27(21(4)35-26)30(37)40-18-24-14-13-23(16-33-24)29(36)39-8/h9-14,16,19H,15,17-18H2,1-8H3,(H,34,38)
InChIKeyKARZQSVKUNQNOB-UHFFFAOYSA-N
XLogP6.13
TPSA116.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methoxycarbonyl-2-pyridinyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate?
The IUPAC name of (5-methoxycarbonyl-2-pyridinyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate (CID 69444935) is (5-methoxycarbonyl-2-pyridinyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate.
What is the SMILES notation for (5-methoxycarbonyl-2-pyridinyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate?
The canonical SMILES for (5-methoxycarbonyl-2-pyridinyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate is COC(=O)c1ccc(COC(=O)c2c(C)nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c2-c2ccc(C)cc2)nc1.
What is the InChIKey of (5-methoxycarbonyl-2-pyridinyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate?
The InChIKey is KARZQSVKUNQNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-19(2)15-26-25(17-34-31(38)41-32(5,6)7)28(22-11-9-20(3)10-12-22)27(21(4)35-26)30(37)40-18-24-14-13-23(16-33-24)29(36)39-8/h9-14,16,19H,15,17-18H2,1-8H3,(H,34,38).
What are the key properties of (5-methoxycarbonyl-2-pyridinyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate?
(5-methoxycarbonyl-2-pyridinyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate has a molecular weight of 561.68 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxycarbonyl-2-pyridinyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate is sourced from PubChem (CID 69444935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).