N-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide

C23H29N3O3 — CID 156611146

IUPACN-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)N2CCC(CO)C(NC(=O)C3CC3)C2)cc1
InChIInChI=1S/C23H29N3O3/c1-15-3-4-16(2)26(15)20-9-7-18(8-10-20)23(29)25-12-11-19(14-27)21(13-25)24-22(28)17-5-6-17/h3-4,7-10,17,19,21,27H,5-6,11-14H2,1-2H3,(H,24,28)
InChIKeyRIKLFWLWYANKOV-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.44
Rot. Bonds5

About N-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide

N-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide (PubChem CID 156611146) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is N-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide
PubChem CID156611146
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC NameN-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)N2CCC(CO)C(NC(=O)C3CC3)C2)cc1
InChIInChI=1S/C23H29N3O3/c1-15-3-4-16(2)26(15)20-9-7-18(8-10-20)23(29)25-12-11-19(14-27)21(13-25)24-22(28)17-5-6-17/h3-4,7-10,17,19,21,27H,5-6,11-14H2,1-2H3,(H,24,28)
InChIKeyRIKLFWLWYANKOV-UHFFFAOYSA-N
XLogP2.44
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide (CID 156611146) is N-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide is Cc1ccc(C)n1-c1ccc(C(=O)N2CCC(CO)C(NC(=O)C3CC3)C2)cc1.
What is the InChIKey of N-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide?
The InChIKey is RIKLFWLWYANKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-15-3-4-16(2)26(15)20-9-7-18(8-10-20)23(29)25-12-11-19(14-27)21(13-25)24-22(28)17-5-6-17/h3-4,7-10,17,19,21,27H,5-6,11-14H2,1-2H3,(H,24,28).
What are the key properties of N-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide?
N-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide has a molecular weight of 395.50 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 156611146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).