methyl 2-[[5-[4-(1-adamantyl)-2-chloroanilino]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate

C33H37ClN4O4 — CID 155134145

IUPACmethyl 2-[[5-[4-(1-adamantyl)-2-chloroanilino]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N(C(=O)OC(C)(C)C)c1ccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)cn1
InChIInChI=1S/C33H37ClN4O4/c1-32(2,3)42-31(40)38(29-25(30(39)41-4)6-5-11-35-29)28-10-8-24(19-36-28)37-27-9-7-23(15-26(27)34)33-16-20-12-21(17-33)14-22(13-20)18-33/h5-11,15,19-22,37H,12-14,16-18H2,1-4H3
InChIKeyLRDHJSNVXSBWGZ-UHFFFAOYSA-N
MW589.14 g/mol
LogP8.20
Rot. Bonds6

About methyl 2-[[5-[4-(1-adamantyl)-2-chloroanilino]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate

methyl 2-[[5-[4-(1-adamantyl)-2-chloroanilino]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate (PubChem CID 155134145) has the molecular formula C33H37ClN4O4 and a molecular weight of 589.14 g/mol. Its IUPAC name is methyl 2-[[5-[4-(1-adamantyl)-2-chloroanilino]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-[4-(1-adamantyl)-2-chloroanilino]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate
PubChem CID155134145
Molecular FormulaC33H37ClN4O4
Molecular Weight589.14 g/mol
Exact Mass588.25
IUPAC Namemethyl 2-[[5-[4-(1-adamantyl)-2-chloroanilino]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N(C(=O)OC(C)(C)C)c1ccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)cn1
InChIInChI=1S/C33H37ClN4O4/c1-32(2,3)42-31(40)38(29-25(30(39)41-4)6-5-11-35-29)28-10-8-24(19-36-28)37-27-9-7-23(15-26(27)34)33-16-20-12-21(17-33)14-22(13-20)18-33/h5-11,15,19-22,37H,12-14,16-18H2,1-4H3
InChIKeyLRDHJSNVXSBWGZ-UHFFFAOYSA-N
XLogP8.20
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.14
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[4-(1-adamantyl)-2-chloroanilino]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[5-[4-(1-adamantyl)-2-chloroanilino]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate (CID 155134145) is methyl 2-[[5-[4-(1-adamantyl)-2-chloroanilino]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[5-[4-(1-adamantyl)-2-chloroanilino]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[5-[4-(1-adamantyl)-2-chloroanilino]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate is COC(=O)c1cccnc1N(C(=O)OC(C)(C)C)c1ccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)cn1.
What is the InChIKey of methyl 2-[[5-[4-(1-adamantyl)-2-chloroanilino]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate?
The InChIKey is LRDHJSNVXSBWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN4O4/c1-32(2,3)42-31(40)38(29-25(30(39)41-4)6-5-11-35-29)28-10-8-24(19-36-28)37-27-9-7-23(15-26(27)34)33-16-20-12-21(17-33)14-22(13-20)18-33/h5-11,15,19-22,37H,12-14,16-18H2,1-4H3.
What are the key properties of methyl 2-[[5-[4-(1-adamantyl)-2-chloroanilino]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate?
methyl 2-[[5-[4-(1-adamantyl)-2-chloroanilino]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate has a molecular weight of 589.14 g/mol, XLogP of 8.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[4-(1-adamantyl)-2-chloroanilino]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 155134145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).