N-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-methyl-2,4-dioxopiperidin-3-yl]-5-hydroxy-N-(2-hydroxypentanoyl)-6-methyl-8-phenylocta-2,7-dienamide

C34H41ClN2O7 — CID 163009559

IUPACN-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-methyl-2,4-dioxopiperidin-3-yl]-5-hydroxy-N-(2-hydroxypentanoyl)-6-methyl-8-phenylocta-2,7-dienamide
SMILESCCCC(O)C(=O)N(C(=O)C=CCC(O)C(C)C=Cc1ccccc1)C1(Cc2ccc(OC)c(Cl)c2)C(=O)NCC(C)C1=O
InChIInChI=1S/C34H41ClN2O7/c1-5-10-28(39)32(42)37(30(40)14-9-13-27(38)22(2)15-16-24-11-7-6-8-12-24)34(31(41)23(3)21-36-33(34)43)20-25-17-18-29(44-4)26(35)19-25/h6-9,11-12,14-19,22-23,27-28,38-39H,5,10,13,20-21H2,1-4H3,(H,36,43)
InChIKeyRBCSETOQSCIXRX-UHFFFAOYSA-N
MW625.16 g/mol
LogP4.14
Rot. Bonds13

About N-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-methyl-2,4-dioxopiperidin-3-yl]-5-hydroxy-N-(2-hydroxypentanoyl)-6-methyl-8-phenylocta-2,7-dienamide

N-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-methyl-2,4-dioxopiperidin-3-yl]-5-hydroxy-N-(2-hydroxypentanoyl)-6-methyl-8-phenylocta-2,7-dienamide (PubChem CID 163009559) has the molecular formula C34H41ClN2O7 and a molecular weight of 625.16 g/mol. Its IUPAC name is N-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-methyl-2,4-dioxopiperidin-3-yl]-5-hydroxy-N-(2-hydroxypentanoyl)-6-methyl-8-phenylocta-2,7-dienamide.

Molecular Properties

Compound NameN-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-methyl-2,4-dioxopiperidin-3-yl]-5-hydroxy-N-(2-hydroxypentanoyl)-6-methyl-8-phenylocta-2,7-dienamide
PubChem CID163009559
Molecular FormulaC34H41ClN2O7
Molecular Weight625.16 g/mol
Exact Mass624.26
IUPAC NameN-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-methyl-2,4-dioxopiperidin-3-yl]-5-hydroxy-N-(2-hydroxypentanoyl)-6-methyl-8-phenylocta-2,7-dienamide
SMILESCCCC(O)C(=O)N(C(=O)C=CCC(O)C(C)C=Cc1ccccc1)C1(Cc2ccc(OC)c(Cl)c2)C(=O)NCC(C)C1=O
InChIInChI=1S/C34H41ClN2O7/c1-5-10-28(39)32(42)37(30(40)14-9-13-27(38)22(2)15-16-24-11-7-6-8-12-24)34(31(41)23(3)21-36-33(34)43)20-25-17-18-29(44-4)26(35)19-25/h6-9,11-12,14-19,22-23,27-28,38-39H,5,10,13,20-21H2,1-4H3,(H,36,43)
InChIKeyRBCSETOQSCIXRX-UHFFFAOYSA-N
XLogP4.14
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.16
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-methyl-2,4-dioxopiperidin-3-yl]-5-hydroxy-N-(2-hydroxypentanoyl)-6-methyl-8-phenylocta-2,7-dienamide?
The IUPAC name of N-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-methyl-2,4-dioxopiperidin-3-yl]-5-hydroxy-N-(2-hydroxypentanoyl)-6-methyl-8-phenylocta-2,7-dienamide (CID 163009559) is N-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-methyl-2,4-dioxopiperidin-3-yl]-5-hydroxy-N-(2-hydroxypentanoyl)-6-methyl-8-phenylocta-2,7-dienamide.
What is the SMILES notation for N-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-methyl-2,4-dioxopiperidin-3-yl]-5-hydroxy-N-(2-hydroxypentanoyl)-6-methyl-8-phenylocta-2,7-dienamide?
The canonical SMILES for N-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-methyl-2,4-dioxopiperidin-3-yl]-5-hydroxy-N-(2-hydroxypentanoyl)-6-methyl-8-phenylocta-2,7-dienamide is CCCC(O)C(=O)N(C(=O)C=CCC(O)C(C)C=Cc1ccccc1)C1(Cc2ccc(OC)c(Cl)c2)C(=O)NCC(C)C1=O.
What is the InChIKey of N-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-methyl-2,4-dioxopiperidin-3-yl]-5-hydroxy-N-(2-hydroxypentanoyl)-6-methyl-8-phenylocta-2,7-dienamide?
The InChIKey is RBCSETOQSCIXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN2O7/c1-5-10-28(39)32(42)37(30(40)14-9-13-27(38)22(2)15-16-24-11-7-6-8-12-24)34(31(41)23(3)21-36-33(34)43)20-25-17-18-29(44-4)26(35)19-25/h6-9,11-12,14-19,22-23,27-28,38-39H,5,10,13,20-21H2,1-4H3,(H,36,43).
What are the key properties of N-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-methyl-2,4-dioxopiperidin-3-yl]-5-hydroxy-N-(2-hydroxypentanoyl)-6-methyl-8-phenylocta-2,7-dienamide?
N-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-methyl-2,4-dioxopiperidin-3-yl]-5-hydroxy-N-(2-hydroxypentanoyl)-6-methyl-8-phenylocta-2,7-dienamide has a molecular weight of 625.16 g/mol, XLogP of 4.14, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-chloro-4-methoxyphenyl)methyl]-5-methyl-2,4-dioxopiperidin-3-yl]-5-hydroxy-N-(2-hydroxypentanoyl)-6-methyl-8-phenylocta-2,7-dienamide is sourced from PubChem (CID 163009559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).