2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylacetate

C33H29N4O4- — CID 86659526

IUPAC2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylacetate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2nc3ccnc(C(C(=O)[O-])c4ccncc4)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C33H30N4O4/c1-33(2,3)41-32(40)36-20-21-9-11-24(12-10-21)29-25(22-7-5-4-6-8-22)19-26-27(37-29)15-18-35-30(26)28(31(38)39)23-13-16-34-17-14-23/h4-19,28H,20H2,1-3H3,(H,36,40)(H,38,39)/p-1
InChIKeyYNONCMHGBARSDN-UHFFFAOYSA-M
MW545.62 g/mol
LogP5.27
Rot. Bonds7

About 2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylacetate

2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylacetate (PubChem CID 86659526) has the molecular formula C33H29N4O4- and a molecular weight of 545.62 g/mol. Its IUPAC name is 2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylacetate.

Molecular Properties

Compound Name2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylacetate
PubChem CID86659526
Molecular FormulaC33H29N4O4-
Molecular Weight545.62 g/mol
Exact Mass545.22
IUPAC Name2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylacetate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2nc3ccnc(C(C(=O)[O-])c4ccncc4)c3cc2-c2ccccc2)cc1
InChIInChI=1S/C33H30N4O4/c1-33(2,3)41-32(40)36-20-21-9-11-24(12-10-21)29-25(22-7-5-4-6-8-22)19-26-27(37-29)15-18-35-30(26)28(31(38)39)23-13-16-34-17-14-23/h4-19,28H,20H2,1-3H3,(H,36,40)(H,38,39)/p-1
InChIKeyYNONCMHGBARSDN-UHFFFAOYSA-M
XLogP5.27
TPSA117.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.62
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylacetate?
The IUPAC name of 2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylacetate (CID 86659526) is 2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylacetate.
What is the SMILES notation for 2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylacetate?
The canonical SMILES for 2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylacetate is CC(C)(C)OC(=O)NCc1ccc(-c2nc3ccnc(C(C(=O)[O-])c4ccncc4)c3cc2-c2ccccc2)cc1.
What is the InChIKey of 2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylacetate?
The InChIKey is YNONCMHGBARSDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H30N4O4/c1-33(2,3)41-32(40)36-20-21-9-11-24(12-10-21)29-25(22-7-5-4-6-8-22)19-26-27(37-29)15-18-35-30(26)28(31(38)39)23-13-16-34-17-14-23/h4-19,28H,20H2,1-3H3,(H,36,40)(H,38,39)/p-1.
What are the key properties of 2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylacetate?
2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylacetate has a molecular weight of 545.62 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylacetate is sourced from PubChem (CID 86659526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).