ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(phenylmethoxycarbonylamino)phenyl]-3-pyridinyl]acetate

C32H39N3O4 — CID 135141178

IUPACethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(phenylmethoxycarbonylamino)phenyl]-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C)nc(C)c(-c2ccc(NC(=O)OCc3ccccc3)cc2)c1N1CCC(C)(C)CC1
InChIInChI=1S/C32H39N3O4/c1-6-38-28(36)20-27-22(2)33-23(3)29(30(27)35-18-16-32(4,5)17-19-35)25-12-14-26(15-13-25)34-31(37)39-21-24-10-8-7-9-11-24/h7-15H,6,16-21H2,1-5H3,(H,34,37)
InChIKeyOTADACPHVUZSLY-UHFFFAOYSA-N
MW529.68 g/mol
LogP6.85
Rot. Bonds8

About ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(phenylmethoxycarbonylamino)phenyl]-3-pyridinyl]acetate

ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(phenylmethoxycarbonylamino)phenyl]-3-pyridinyl]acetate (PubChem CID 135141178) has the molecular formula C32H39N3O4 and a molecular weight of 529.68 g/mol. Its IUPAC name is ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(phenylmethoxycarbonylamino)phenyl]-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(phenylmethoxycarbonylamino)phenyl]-3-pyridinyl]acetate
PubChem CID135141178
Molecular FormulaC32H39N3O4
Molecular Weight529.68 g/mol
Exact Mass529.29
IUPAC Nameethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(phenylmethoxycarbonylamino)phenyl]-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C)nc(C)c(-c2ccc(NC(=O)OCc3ccccc3)cc2)c1N1CCC(C)(C)CC1
InChIInChI=1S/C32H39N3O4/c1-6-38-28(36)20-27-22(2)33-23(3)29(30(27)35-18-16-32(4,5)17-19-35)25-12-14-26(15-13-25)34-31(37)39-21-24-10-8-7-9-11-24/h7-15H,6,16-21H2,1-5H3,(H,34,37)
InChIKeyOTADACPHVUZSLY-UHFFFAOYSA-N
XLogP6.85
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(phenylmethoxycarbonylamino)phenyl]-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(phenylmethoxycarbonylamino)phenyl]-3-pyridinyl]acetate (CID 135141178) is ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(phenylmethoxycarbonylamino)phenyl]-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(phenylmethoxycarbonylamino)phenyl]-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(phenylmethoxycarbonylamino)phenyl]-3-pyridinyl]acetate is CCOC(=O)Cc1c(C)nc(C)c(-c2ccc(NC(=O)OCc3ccccc3)cc2)c1N1CCC(C)(C)CC1.
What is the InChIKey of ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(phenylmethoxycarbonylamino)phenyl]-3-pyridinyl]acetate?
The InChIKey is OTADACPHVUZSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4/c1-6-38-28(36)20-27-22(2)33-23(3)29(30(27)35-18-16-32(4,5)17-19-35)25-12-14-26(15-13-25)34-31(37)39-21-24-10-8-7-9-11-24/h7-15H,6,16-21H2,1-5H3,(H,34,37).
What are the key properties of ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(phenylmethoxycarbonylamino)phenyl]-3-pyridinyl]acetate?
ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(phenylmethoxycarbonylamino)phenyl]-3-pyridinyl]acetate has a molecular weight of 529.68 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(phenylmethoxycarbonylamino)phenyl]-3-pyridinyl]acetate is sourced from PubChem (CID 135141178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).