4-[5-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]pentanoyl]-N-methyl-6-[(1S)-1-phenylethyl]pyridine-2-carboxamide

C32H33N3O6 — CID 160626362

IUPAC4-[5-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]pentanoyl]-N-methyl-6-[(1S)-1-phenylethyl]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(C(=O)CCCCC2OCC(N3C(=O)c4ccccc4C3=O)CO2)cc([C@@H](C)c2ccccc2)n1
InChIInChI=1S/C32H33N3O6/c1-20(21-10-4-3-5-11-21)26-16-22(17-27(34-26)30(37)33-2)28(36)14-8-9-15-29-40-18-23(19-41-29)35-31(38)24-12-6-7-13-25(24)32(35)39/h3-7,10-13,16-17,20,23,29H,8-9,14-15,18-19H2,1-2H3,(H,33,37)/t20-,23?,29?/m0/s1
InChIKeyRHISPZJBGRRXOF-NNIWKDTMSA-N
MW555.63 g/mol
LogP4.37
Rot. Bonds10

About 4-[5-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]pentanoyl]-N-methyl-6-[(1S)-1-phenylethyl]pyridine-2-carboxamide

4-[5-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]pentanoyl]-N-methyl-6-[(1S)-1-phenylethyl]pyridine-2-carboxamide (PubChem CID 160626362) has the molecular formula C32H33N3O6 and a molecular weight of 555.63 g/mol. Its IUPAC name is 4-[5-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]pentanoyl]-N-methyl-6-[(1S)-1-phenylethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[5-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]pentanoyl]-N-methyl-6-[(1S)-1-phenylethyl]pyridine-2-carboxamide
PubChem CID160626362
Molecular FormulaC32H33N3O6
Molecular Weight555.63 g/mol
Exact Mass555.24
IUPAC Name4-[5-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]pentanoyl]-N-methyl-6-[(1S)-1-phenylethyl]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(C(=O)CCCCC2OCC(N3C(=O)c4ccccc4C3=O)CO2)cc([C@@H](C)c2ccccc2)n1
InChIInChI=1S/C32H33N3O6/c1-20(21-10-4-3-5-11-21)26-16-22(17-27(34-26)30(37)33-2)28(36)14-8-9-15-29-40-18-23(19-41-29)35-31(38)24-12-6-7-13-25(24)32(35)39/h3-7,10-13,16-17,20,23,29H,8-9,14-15,18-19H2,1-2H3,(H,33,37)/t20-,23?,29?/m0/s1
InChIKeyRHISPZJBGRRXOF-NNIWKDTMSA-N
XLogP4.37
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.63
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]pentanoyl]-N-methyl-6-[(1S)-1-phenylethyl]pyridine-2-carboxamide?
The IUPAC name of 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) is 4-[5-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]pentanoyl]-N-methyl-6-[(1S)-1-phenylethyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[5-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]pentanoyl]-N-methyl-6-[(1S)-1-phenylethyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[5-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]pentanoyl]-N-methyl-6-[(1S)-1-phenylethyl]pyridine-2-carboxamide is CNC(=O)c1cc(C(=O)CCCCC2OCC(N3C(=O)c4ccccc4C3=O)CO2)cc([C@@H](C)c2ccccc2)n1.
What is the InChIKey of 4-[5-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]pentanoyl]-N-methyl-6-[(1S)-1-phenylethyl]pyridine-2-carboxamide?
The InChIKey is RHISPZJBGRRXOF-NNIWKDTMSA-N. The full InChI is InChI=1S/C32H33N3O6/c1-20(21-10-4-3-5-11-21)26-16-22(17-27(34-26)30(37)33-2)28(36)14-8-9-15-29-40-18-23(19-41-29)35-31(38)24-12-6-7-13-25(24)32(35)39/h3-7,10-13,16-17,20,23,29H,8-9,14-15,18-19H2,1-2H3,(H,33,37)/t20-,23?,29?/m0/s1.
What are the key properties of 4-[5-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]pentanoyl]-N-methyl-6-[(1S)-1-phenylethyl]pyridine-2-carboxamide?
4-[5-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]pentanoyl]-N-methyl-6-[(1S)-1-phenylethyl]pyridine-2-carboxamide has a molecular weight of 555.63 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]pentanoyl]-N-methyl-6-[(1S)-1-phenylethyl]pyridine-2-carboxamide is sourced from PubChem (CID 160626362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).