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

C29H31N5O6 — CID 175835839

IUPAC4-[3-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]propyl]-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
SMILESCNC(=O)c1nn([C@@H](C)c2ccccc2)c(C(N)=O)c1CCCC1OCC(N2C(=O)c3ccccc3C2=O)CO1
InChIInChI=1S/C29H31N5O6/c1-17(18-9-4-3-5-10-18)34-25(26(30)35)22(24(32-34)27(36)31-2)13-8-14-23-39-15-19(16-40-23)33-28(37)20-11-6-7-12-21(20)29(33)38/h3-7,9-12,17,19,23H,8,13-16H2,1-2H3,(H2,30,35)(H,31,36)/t17-,19?,23?/m0/s1
InChIKeyMRLIFJBKIFNKFS-OYMFQORVSA-N
MW545.60 g/mol
LogP2.31
Rot. Bonds9

About 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

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 (PubChem CID 175835839) has the molecular formula C29H31N5O6 and a molecular weight of 545.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[3-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]propyl]-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
PubChem CID175835839
Molecular FormulaC29H31N5O6
Molecular Weight545.60 g/mol
Exact Mass545.23
IUPAC Name4-[3-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]propyl]-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
SMILESCNC(=O)c1nn([C@@H](C)c2ccccc2)c(C(N)=O)c1CCCC1OCC(N2C(=O)c3ccccc3C2=O)CO1
InChIInChI=1S/C29H31N5O6/c1-17(18-9-4-3-5-10-18)34-25(26(30)35)22(24(32-34)27(36)31-2)13-8-14-23-39-15-19(16-40-23)33-28(37)20-11-6-7-12-21(20)29(33)38/h3-7,9-12,17,19,23H,8,13-16H2,1-2H3,(H2,30,35)(H,31,36)/t17-,19?,23?/m0/s1
InChIKeyMRLIFJBKIFNKFS-OYMFQORVSA-N
XLogP2.31
TPSA145.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.60
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1nn([C@@H](C)c2ccccc2)c(C(N)=O)c1CCCC1OCC(N2C(=O)c3ccccc3C2=O)CO1.
What is the InChIKey of 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?
The InChIKey is MRLIFJBKIFNKFS-OYMFQORVSA-N. The full InChI is InChI=1S/C29H31N5O6/c1-17(18-9-4-3-5-10-18)34-25(26(30)35)22(24(32-34)27(36)31-2)13-8-14-23-39-15-19(16-40-23)33-28(37)20-11-6-7-12-21(20)29(33)38/h3-7,9-12,17,19,23H,8,13-16H2,1-2H3,(H2,30,35)(H,31,36)/t17-,19?,23?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 545.60 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175835839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).