4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[5-(hydroxymethoxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]cyclohexane-1-carboxamide

C29H32N4O9 — CID 156569379

IUPAC4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[5-(hydroxymethoxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]cyclohexane-1-carboxamide
SMILESO=C(CNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)Nc1cc(COCO)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H32N4O9/c34-18-41-16-21-5-10-25(42-17-20-3-8-23(9-4-20)33(39)40)24(13-21)31-26(35)14-30-29(38)22-6-1-19(2-7-22)15-32-27(36)11-12-28(32)37/h3-5,8-13,19,22,34H,1-2,6-7,14-18H2,(H,30,38)(H,31,35)
InChIKeyHEDDXOJDWXXLQG-UHFFFAOYSA-N
MW580.59 g/mol
LogP2.43
Rot. Bonds13

About 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[5-(hydroxymethoxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]cyclohexane-1-carboxamide

4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[5-(hydroxymethoxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]cyclohexane-1-carboxamide (PubChem CID 156569379) has the molecular formula C29H32N4O9 and a molecular weight of 580.59 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[5-(hydroxymethoxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[5-(hydroxymethoxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]cyclohexane-1-carboxamide
PubChem CID156569379
Molecular FormulaC29H32N4O9
Molecular Weight580.59 g/mol
Exact Mass580.22
IUPAC Name4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[5-(hydroxymethoxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]cyclohexane-1-carboxamide
SMILESO=C(CNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)Nc1cc(COCO)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H32N4O9/c34-18-41-16-21-5-10-25(42-17-20-3-8-23(9-4-20)33(39)40)24(13-21)31-26(35)14-30-29(38)22-6-1-19(2-7-22)15-32-27(36)11-12-28(32)37/h3-5,8-13,19,22,34H,1-2,6-7,14-18H2,(H,30,38)(H,31,35)
InChIKeyHEDDXOJDWXXLQG-UHFFFAOYSA-N
XLogP2.43
TPSA177.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.59
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[5-(hydroxymethoxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[5-(hydroxymethoxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]cyclohexane-1-carboxamide (CID 156569379) is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[5-(hydroxymethoxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[5-(hydroxymethoxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[5-(hydroxymethoxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]cyclohexane-1-carboxamide is O=C(CNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)Nc1cc(COCO)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[5-(hydroxymethoxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]cyclohexane-1-carboxamide?
The InChIKey is HEDDXOJDWXXLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O9/c34-18-41-16-21-5-10-25(42-17-20-3-8-23(9-4-20)33(39)40)24(13-21)31-26(35)14-30-29(38)22-6-1-19(2-7-22)15-32-27(36)11-12-28(32)37/h3-5,8-13,19,22,34H,1-2,6-7,14-18H2,(H,30,38)(H,31,35).
What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[5-(hydroxymethoxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]cyclohexane-1-carboxamide?
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[5-(hydroxymethoxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]cyclohexane-1-carboxamide has a molecular weight of 580.59 g/mol, XLogP of 2.43, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[5-(hydroxymethoxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 156569379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).