N-(1-adamantyl)-2-methyl-1-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)pyrrole-3-carboxamide

C23H28N2O2 — CID 155563261

IUPACN-(1-adamantyl)-2-methyl-1-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)pyrrole-3-carboxamide
SMILESCC1=CC(=O)CC(n2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2C)=C1
InChIInChI=1S/C23H28N2O2/c1-14-5-19(10-20(26)6-14)25-4-3-21(15(25)2)22(27)24-23-11-16-7-17(12-23)9-18(8-16)13-23/h3-6,16-18H,7-13H2,1-2H3,(H,24,27)
InChIKeyRNFJZJHXHZDIRZ-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.26
Rot. Bonds3

About N-(1-adamantyl)-2-methyl-1-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)pyrrole-3-carboxamide

N-(1-adamantyl)-2-methyl-1-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)pyrrole-3-carboxamide (PubChem CID 155563261) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is N-(1-adamantyl)-2-methyl-1-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-methyl-1-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)pyrrole-3-carboxamide
PubChem CID155563261
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC NameN-(1-adamantyl)-2-methyl-1-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)pyrrole-3-carboxamide
SMILESCC1=CC(=O)CC(n2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2C)=C1
InChIInChI=1S/C23H28N2O2/c1-14-5-19(10-20(26)6-14)25-4-3-21(15(25)2)22(27)24-23-11-16-7-17(12-23)9-18(8-16)13-23/h3-6,16-18H,7-13H2,1-2H3,(H,24,27)
InChIKeyRNFJZJHXHZDIRZ-UHFFFAOYSA-N
XLogP4.26
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-methyl-1-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)pyrrole-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-2-methyl-1-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)pyrrole-3-carboxamide (CID 155563261) is N-(1-adamantyl)-2-methyl-1-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)pyrrole-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-2-methyl-1-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)pyrrole-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-2-methyl-1-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)pyrrole-3-carboxamide is CC1=CC(=O)CC(n2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2C)=C1.
What is the InChIKey of N-(1-adamantyl)-2-methyl-1-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)pyrrole-3-carboxamide?
The InChIKey is RNFJZJHXHZDIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-14-5-19(10-20(26)6-14)25-4-3-21(15(25)2)22(27)24-23-11-16-7-17(12-23)9-18(8-16)13-23/h3-6,16-18H,7-13H2,1-2H3,(H,24,27).
What are the key properties of N-(1-adamantyl)-2-methyl-1-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)pyrrole-3-carboxamide?
N-(1-adamantyl)-2-methyl-1-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)pyrrole-3-carboxamide has a molecular weight of 364.49 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-methyl-1-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 155563261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).