N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-3-[1-(methylamino)ethyl]-1-[(1S)-1-phenylethyl]pyrazole-5-carboxamide

C29H33N5O5 — CID 142418223

IUPACN-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-3-[1-(methylamino)ethyl]-1-[(1S)-1-phenylethyl]pyrazole-5-carboxamide
SMILESCNC(C)c1cc(C(=O)NCCC2OCC(N3C(=O)c4ccccc4C3=O)CO2)n([C@@H](C)c2ccccc2)n1
InChIInChI=1S/C29H33N5O5/c1-18(30-3)24-15-25(34(32-24)19(2)20-9-5-4-6-10-20)27(35)31-14-13-26-38-16-21(17-39-26)33-28(36)22-11-7-8-12-23(22)29(33)37/h4-12,15,18-19,21,26,30H,13-14,16-17H2,1-3H3,(H,31,35)/t18?,19-,21?,26?/m0/s1
InChIKeyOWPJHAIUVYVWRU-JZFCPWPJSA-N
MW531.61 g/mol
LogP2.93
Rot. Bonds9

About N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-3-[1-(methylamino)ethyl]-1-[(1S)-1-phenylethyl]pyrazole-5-carboxamide

N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-3-[1-(methylamino)ethyl]-1-[(1S)-1-phenylethyl]pyrazole-5-carboxamide (PubChem CID 142418223) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-3-[1-(methylamino)ethyl]-1-[(1S)-1-phenylethyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-3-[1-(methylamino)ethyl]-1-[(1S)-1-phenylethyl]pyrazole-5-carboxamide
PubChem CID142418223
Molecular FormulaC29H33N5O5
Molecular Weight531.61 g/mol
Exact Mass531.25
IUPAC NameN-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-3-[1-(methylamino)ethyl]-1-[(1S)-1-phenylethyl]pyrazole-5-carboxamide
SMILESCNC(C)c1cc(C(=O)NCCC2OCC(N3C(=O)c4ccccc4C3=O)CO2)n([C@@H](C)c2ccccc2)n1
InChIInChI=1S/C29H33N5O5/c1-18(30-3)24-15-25(34(32-24)19(2)20-9-5-4-6-10-20)27(35)31-14-13-26-38-16-21(17-39-26)33-28(36)22-11-7-8-12-23(22)29(33)37/h4-12,15,18-19,21,26,30H,13-14,16-17H2,1-3H3,(H,31,35)/t18?,19-,21?,26?/m0/s1
InChIKeyOWPJHAIUVYVWRU-JZFCPWPJSA-N
XLogP2.93
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[3-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]propyl]-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 175835839
N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-3-(methylaminomethyl)-1-(1-phenylethyl)pyrazole-5-carboxamide
CID 167262854
4-[5-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]pentanoyl]-N-methyl-6-[(1S)-1-phenylethyl]pyridine-2-carboxamide
CID 160626362
5-N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
CID 155100491
5-N-(cyclopropylmethyl)-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 142418016
N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-1-[(1R)-1-phenylethyl]-3-propanoylpyrazole-5-carboxamide
CID 159744127
3-N-methyl-1-[(1S)-1-phenylethyl]-5-N-(2-pyridin-2-ylethyl)pyrazole-3,5-dicarboxamide
CID 142418210
5-N-(3,3-diethoxypropyl)-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 135318596
5-N-(4-hydroxy-4-methylcyclohexyl)-3-N-methyl-1-(1-phenylethyl)pyrazole-3,5-dicarboxamide
CID 147349873
ethane;2-(2-methyl-1,3-dioxan-5-yl)isoindole-1,3-dione
CID 176963407
5-N-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 147499857
2-[2-[[(3R,5S)-3,4,5-trihydroxypiperidin-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione
CID 166323787

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-3-[1-(methylamino)ethyl]-1-[(1S)-1-phenylethyl]pyrazole-5-carboxamide?
The IUPAC name of N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-3-[1-(methylamino)ethyl]-1-[(1S)-1-phenylethyl]pyrazole-5-carboxamide (CID 142418223) is N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-3-[1-(methylamino)ethyl]-1-[(1S)-1-phenylethyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-3-[1-(methylamino)ethyl]-1-[(1S)-1-phenylethyl]pyrazole-5-carboxamide?
The canonical SMILES for N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-3-[1-(methylamino)ethyl]-1-[(1S)-1-phenylethyl]pyrazole-5-carboxamide is CNC(C)c1cc(C(=O)NCCC2OCC(N3C(=O)c4ccccc4C3=O)CO2)n([C@@H](C)c2ccccc2)n1.
What is the InChIKey of N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-3-[1-(methylamino)ethyl]-1-[(1S)-1-phenylethyl]pyrazole-5-carboxamide?
The InChIKey is OWPJHAIUVYVWRU-JZFCPWPJSA-N. The full InChI is InChI=1S/C29H33N5O5/c1-18(30-3)24-15-25(34(32-24)19(2)20-9-5-4-6-10-20)27(35)31-14-13-26-38-16-21(17-39-26)33-28(36)22-11-7-8-12-23(22)29(33)37/h4-12,15,18-19,21,26,30H,13-14,16-17H2,1-3H3,(H,31,35)/t18?,19-,21?,26?/m0/s1.
What are the key properties of N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-3-[1-(methylamino)ethyl]-1-[(1S)-1-phenylethyl]pyrazole-5-carboxamide?
N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-3-[1-(methylamino)ethyl]-1-[(1S)-1-phenylethyl]pyrazole-5-carboxamide has a molecular weight of 531.61 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-3-[1-(methylamino)ethyl]-1-[(1S)-1-phenylethyl]pyrazole-5-carboxamide is sourced from PubChem (CID 142418223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).