N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)-4-(1-methylpyrrole-2-carbonyl)benzamide

C25H30N2O4 — CID 56942337

IUPACN-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)-4-(1-methylpyrrole-2-carbonyl)benzamide
SMILESCOCc1cc(C(=O)c2cccn2C)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C25H30N2O4/c1-27-7-3-4-21(27)23(28)16-5-6-20(19(10-16)14-31-2)24(29)26-22-17-8-15-9-18(22)13-25(30,11-15)12-17/h3-7,10,15,17-18,22,30H,8-9,11-14H2,1-2H3,(H,26,29)
InChIKeyUFDAFUBWVBLEEO-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.07
Rot. Bonds6

About N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)-4-(1-methylpyrrole-2-carbonyl)benzamide

N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)-4-(1-methylpyrrole-2-carbonyl)benzamide (PubChem CID 56942337) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)-4-(1-methylpyrrole-2-carbonyl)benzamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)-4-(1-methylpyrrole-2-carbonyl)benzamide
PubChem CID56942337
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC NameN-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)-4-(1-methylpyrrole-2-carbonyl)benzamide
SMILESCOCc1cc(C(=O)c2cccn2C)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C25H30N2O4/c1-27-7-3-4-21(27)23(28)16-5-6-20(19(10-16)14-31-2)24(29)26-22-17-8-15-9-18(22)13-25(30,11-15)12-17/h3-7,10,15,17-18,22,30H,8-9,11-14H2,1-2H3,(H,26,29)
InChIKeyUFDAFUBWVBLEEO-UHFFFAOYSA-N
XLogP3.07
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)-4-(1-methylpyrrole-2-carbonyl)benzamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)-4-(1-methylpyrrole-2-carbonyl)benzamide (CID 56942337) is N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)-4-(1-methylpyrrole-2-carbonyl)benzamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)-4-(1-methylpyrrole-2-carbonyl)benzamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)-4-(1-methylpyrrole-2-carbonyl)benzamide is COCc1cc(C(=O)c2cccn2C)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)-4-(1-methylpyrrole-2-carbonyl)benzamide?
The InChIKey is UFDAFUBWVBLEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-27-7-3-4-21(27)23(28)16-5-6-20(19(10-16)14-31-2)24(29)26-22-17-8-15-9-18(22)13-25(30,11-15)12-17/h3-7,10,15,17-18,22,30H,8-9,11-14H2,1-2H3,(H,26,29).
What are the key properties of N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)-4-(1-methylpyrrole-2-carbonyl)benzamide?
N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)-4-(1-methylpyrrole-2-carbonyl)benzamide has a molecular weight of 422.53 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2-adamantyl)-2-(methoxymethyl)-4-(1-methylpyrrole-2-carbonyl)benzamide is sourced from PubChem (CID 56942337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).