(2R,5R)-1-acetyl-2-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-2H-pyrrole-5-carboxamide

C21H29N3O3 — CID 5459711

IUPAC(2R,5R)-1-acetyl-2-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-2H-pyrrole-5-carboxamide
SMILESCC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCCN1CCOCC1
InChIInChI=1S/C21H29N3O3/c1-17(25)24-19(16-18-6-4-3-5-7-18)8-9-21(24,2)20(26)22-10-11-23-12-14-27-15-13-23/h3-9,19H,10-16H2,1-2H3,(H,22,26)/t19-,21+/m0/s1
InChIKeyOBBARPPKDQFGAJ-PZJWPPBQSA-N
MW371.48 g/mol
LogP1.22
Rot. Bonds6

About (2R,5R)-1-acetyl-2-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-2H-pyrrole-5-carboxamide

(2R,5R)-1-acetyl-2-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-2H-pyrrole-5-carboxamide (PubChem CID 5459711) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is (2R,5R)-1-acetyl-2-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-2H-pyrrole-5-carboxamide.

Molecular Properties

Compound Name(2R,5R)-1-acetyl-2-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-2H-pyrrole-5-carboxamide
PubChem CID5459711
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name(2R,5R)-1-acetyl-2-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-2H-pyrrole-5-carboxamide
SMILESCC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCCN1CCOCC1
InChIInChI=1S/C21H29N3O3/c1-17(25)24-19(16-18-6-4-3-5-7-18)8-9-21(24,2)20(26)22-10-11-23-12-14-27-15-13-23/h3-9,19H,10-16H2,1-2H3,(H,22,26)/t19-,21+/m0/s1
InChIKeyOBBARPPKDQFGAJ-PZJWPPBQSA-N
XLogP1.22
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-1-acetyl-2-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-2H-pyrrole-5-carboxamide?
The IUPAC name of (2R,5R)-1-acetyl-2-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-2H-pyrrole-5-carboxamide (CID 5459711) is (2R,5R)-1-acetyl-2-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-2H-pyrrole-5-carboxamide.
What is the SMILES notation for (2R,5R)-1-acetyl-2-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-2H-pyrrole-5-carboxamide?
The canonical SMILES for (2R,5R)-1-acetyl-2-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-2H-pyrrole-5-carboxamide is CC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCCN1CCOCC1.
What is the InChIKey of (2R,5R)-1-acetyl-2-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-2H-pyrrole-5-carboxamide?
The InChIKey is OBBARPPKDQFGAJ-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-17(25)24-19(16-18-6-4-3-5-7-18)8-9-21(24,2)20(26)22-10-11-23-12-14-27-15-13-23/h3-9,19H,10-16H2,1-2H3,(H,22,26)/t19-,21+/m0/s1.
What are the key properties of (2R,5R)-1-acetyl-2-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-2H-pyrrole-5-carboxamide?
(2R,5R)-1-acetyl-2-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-2H-pyrrole-5-carboxamide has a molecular weight of 371.48 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-1-acetyl-2-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-2H-pyrrole-5-carboxamide is sourced from PubChem (CID 5459711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).