N-(5-carbamoyl-2-adamantyl)-5-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide

C23H26ClN3O2 — CID 71089637

IUPACN-(5-carbamoyl-2-adamantyl)-5-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)c1ccc(Cc4ccc(Cl)cc4)[nH]1)C(C3)C2
InChIInChI=1S/C23H26ClN3O2/c24-17-3-1-13(2-4-17)9-18-5-6-19(26-18)21(28)27-20-15-7-14-8-16(20)12-23(10-14,11-15)22(25)29/h1-6,14-16,20,26H,7-12H2,(H2,25,29)(H,27,28)
InChIKeyDBSUTBPLIZXJMP-UHFFFAOYSA-N
MW411.93 g/mol
LogP3.67
Rot. Bonds5

About N-(5-carbamoyl-2-adamantyl)-5-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide

N-(5-carbamoyl-2-adamantyl)-5-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide (PubChem CID 71089637) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is N-(5-carbamoyl-2-adamantyl)-5-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(5-carbamoyl-2-adamantyl)-5-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide
PubChem CID71089637
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC NameN-(5-carbamoyl-2-adamantyl)-5-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)c1ccc(Cc4ccc(Cl)cc4)[nH]1)C(C3)C2
InChIInChI=1S/C23H26ClN3O2/c24-17-3-1-13(2-4-17)9-18-5-6-19(26-18)21(28)27-20-15-7-14-8-16(20)12-23(10-14,11-15)22(25)29/h1-6,14-16,20,26H,7-12H2,(H2,25,29)(H,27,28)
InChIKeyDBSUTBPLIZXJMP-UHFFFAOYSA-N
XLogP3.67
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(5-carbamoyl-2-adamantyl)-5-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(5-carbamoyl-2-adamantyl)-5-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide (CID 71089637) is N-(5-carbamoyl-2-adamantyl)-5-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(5-carbamoyl-2-adamantyl)-5-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(5-carbamoyl-2-adamantyl)-5-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide is NC(=O)C12CC3CC(C1)C(NC(=O)c1ccc(Cc4ccc(Cl)cc4)[nH]1)C(C3)C2.
What is the InChIKey of N-(5-carbamoyl-2-adamantyl)-5-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is DBSUTBPLIZXJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c24-17-3-1-13(2-4-17)9-18-5-6-19(26-18)21(28)27-20-15-7-14-8-16(20)12-23(10-14,11-15)22(25)29/h1-6,14-16,20,26H,7-12H2,(H2,25,29)(H,27,28).
What are the key properties of N-(5-carbamoyl-2-adamantyl)-5-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide?
N-(5-carbamoyl-2-adamantyl)-5-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 411.93 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-carbamoyl-2-adamantyl)-5-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 71089637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).