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

C33H30N4O4 — CID 67001268

IUPAC2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylacetic acid
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)
InChIKeyYNONCMHGBARSDN-UHFFFAOYSA-N
MW546.63 g/mol
LogP6.60
Rot. Bonds7

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

2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylacetic acid (PubChem CID 67001268) has the molecular formula C33H30N4O4 and a molecular weight of 546.63 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-ylacetic acid.

Molecular Properties

Compound Name2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylacetic acid
PubChem CID67001268
Molecular FormulaC33H30N4O4
Molecular Weight546.63 g/mol
Exact Mass546.23
IUPAC Name2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylacetic acid
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)
InChIKeyYNONCMHGBARSDN-UHFFFAOYSA-N
XLogP6.60
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-ylacetic acid?
The IUPAC name of 2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylacetic acid (CID 67001268) is 2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylacetic acid.
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-ylacetic acid?
The canonical SMILES for 2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylacetic acid 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-ylacetic acid?
The InChIKey is YNONCMHGBARSDN-UHFFFAOYSA-N. 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).
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-ylacetic acid?
2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylacetic acid has a molecular weight of 546.63 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-ylacetic acid is sourced from PubChem (CID 67001268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).