methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-(3-methyl-2-pyridinyl)amino]methyl]naphthalen-2-yl]benzoate

C30H30N2O4 — CID 155933830

IUPACmethyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-(3-methyl-2-pyridinyl)amino]methyl]naphthalen-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(CN(C(=O)OC(C)(C)C)c3ncccc3C)c3ccccc3c2)cc1
InChIInChI=1S/C30H30N2O4/c1-20-9-8-16-31-27(20)32(29(34)36-30(2,3)4)19-25-18-24(17-23-10-6-7-11-26(23)25)21-12-14-22(15-13-21)28(33)35-5/h6-18H,19H2,1-5H3
InChIKeyFEETWLXQBCBPNA-UHFFFAOYSA-N
MW482.58 g/mol
LogP6.94
Rot. Bonds5

About methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-(3-methyl-2-pyridinyl)amino]methyl]naphthalen-2-yl]benzoate

methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-(3-methyl-2-pyridinyl)amino]methyl]naphthalen-2-yl]benzoate (PubChem CID 155933830) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-(3-methyl-2-pyridinyl)amino]methyl]naphthalen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-(3-methyl-2-pyridinyl)amino]methyl]naphthalen-2-yl]benzoate
PubChem CID155933830
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Namemethyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-(3-methyl-2-pyridinyl)amino]methyl]naphthalen-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(CN(C(=O)OC(C)(C)C)c3ncccc3C)c3ccccc3c2)cc1
InChIInChI=1S/C30H30N2O4/c1-20-9-8-16-31-27(20)32(29(34)36-30(2,3)4)19-25-18-24(17-23-10-6-7-11-26(23)25)21-12-14-22(15-13-21)28(33)35-5/h6-18H,19H2,1-5H3
InChIKeyFEETWLXQBCBPNA-UHFFFAOYSA-N
XLogP6.94
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-(3-methyl-2-pyridinyl)amino]methyl]naphthalen-2-yl]benzoate?
The IUPAC name of methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-(3-methyl-2-pyridinyl)amino]methyl]naphthalen-2-yl]benzoate (CID 155933830) is methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-(3-methyl-2-pyridinyl)amino]methyl]naphthalen-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-(3-methyl-2-pyridinyl)amino]methyl]naphthalen-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-(3-methyl-2-pyridinyl)amino]methyl]naphthalen-2-yl]benzoate is COC(=O)c1ccc(-c2cc(CN(C(=O)OC(C)(C)C)c3ncccc3C)c3ccccc3c2)cc1.
What is the InChIKey of methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-(3-methyl-2-pyridinyl)amino]methyl]naphthalen-2-yl]benzoate?
The InChIKey is FEETWLXQBCBPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-20-9-8-16-31-27(20)32(29(34)36-30(2,3)4)19-25-18-24(17-23-10-6-7-11-26(23)25)21-12-14-22(15-13-21)28(33)35-5/h6-18H,19H2,1-5H3.
What are the key properties of methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-(3-methyl-2-pyridinyl)amino]methyl]naphthalen-2-yl]benzoate?
methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-(3-methyl-2-pyridinyl)amino]methyl]naphthalen-2-yl]benzoate has a molecular weight of 482.58 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-(3-methyl-2-pyridinyl)amino]methyl]naphthalen-2-yl]benzoate is sourced from PubChem (CID 155933830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).