ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(3-piperidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoate

C30H38N4O4 — CID 69147832

IUPACethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(3-piperidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CNC(=O)c2cc(-c3cccc(N4CCCCC4)c3)n(C)n2)cc1C
InChIInChI=1S/C30H38N4O4/c1-6-37-29(36)30(3,4)38-27-14-13-22(17-21(27)2)20-31-28(35)25-19-26(33(5)32-25)23-11-10-12-24(18-23)34-15-8-7-9-16-34/h10-14,17-19H,6-9,15-16,20H2,1-5H3,(H,31,35)
InChIKeyGMAKJQADPQPULT-UHFFFAOYSA-N
MW518.66 g/mol
LogP5.04
Rot. Bonds9

About ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(3-piperidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoate

ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(3-piperidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoate (PubChem CID 69147832) has the molecular formula C30H38N4O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(3-piperidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(3-piperidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoate
PubChem CID69147832
Molecular FormulaC30H38N4O4
Molecular Weight518.66 g/mol
Exact Mass518.29
IUPAC Nameethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(3-piperidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CNC(=O)c2cc(-c3cccc(N4CCCCC4)c3)n(C)n2)cc1C
InChIInChI=1S/C30H38N4O4/c1-6-37-29(36)30(3,4)38-27-14-13-22(17-21(27)2)20-31-28(35)25-19-26(33(5)32-25)23-11-10-12-24(18-23)34-15-8-7-9-16-34/h10-14,17-19H,6-9,15-16,20H2,1-5H3,(H,31,35)
InChIKeyGMAKJQADPQPULT-UHFFFAOYSA-N
XLogP5.04
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(3-piperidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(3-piperidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoate (CID 69147832) is ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(3-piperidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(3-piperidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(3-piperidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoate is CCOC(=O)C(C)(C)Oc1ccc(CNC(=O)c2cc(-c3cccc(N4CCCCC4)c3)n(C)n2)cc1C.
What is the InChIKey of ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(3-piperidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoate?
The InChIKey is GMAKJQADPQPULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O4/c1-6-37-29(36)30(3,4)38-27-14-13-22(17-21(27)2)20-31-28(35)25-19-26(33(5)32-25)23-11-10-12-24(18-23)34-15-8-7-9-16-34/h10-14,17-19H,6-9,15-16,20H2,1-5H3,(H,31,35).
What are the key properties of ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(3-piperidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoate?
ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(3-piperidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoate has a molecular weight of 518.66 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(3-piperidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoate is sourced from PubChem (CID 69147832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).