5-N-(1-bicyclo[1.1.1]pentanyl)-2-N-methyl-3-[(1S)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide

C20H23N3O3 — CID 170735431

IUPAC5-N-(1-bicyclo[1.1.1]pentanyl)-2-N-methyl-3-[(1S)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide
SMILESCNC(=O)c1[nH]c(C(=O)NC23CC(C2)C3)cc1O[C@@H](C)c1ccccc1
InChIInChI=1S/C20H23N3O3/c1-12(14-6-4-3-5-7-14)26-16-8-15(22-17(16)19(25)21-2)18(24)23-20-9-13(10-20)11-20/h3-8,12-13,22H,9-11H2,1-2H3,(H,21,25)(H,23,24)/t12-,13?,20?/m0/s1
InChIKeyNHVRVPVXCFLHNH-MEVBUXLWSA-N
MW353.42 g/mol
LogP2.80
Rot. Bonds6

About 5-N-(1-bicyclo[1.1.1]pentanyl)-2-N-methyl-3-[(1S)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide

5-N-(1-bicyclo[1.1.1]pentanyl)-2-N-methyl-3-[(1S)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide (PubChem CID 170735431) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 5-N-(1-bicyclo[1.1.1]pentanyl)-2-N-methyl-3-[(1S)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-(1-bicyclo[1.1.1]pentanyl)-2-N-methyl-3-[(1S)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide
PubChem CID170735431
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name5-N-(1-bicyclo[1.1.1]pentanyl)-2-N-methyl-3-[(1S)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide
SMILESCNC(=O)c1[nH]c(C(=O)NC23CC(C2)C3)cc1O[C@@H](C)c1ccccc1
InChIInChI=1S/C20H23N3O3/c1-12(14-6-4-3-5-7-14)26-16-8-15(22-17(16)19(25)21-2)18(24)23-20-9-13(10-20)11-20/h3-8,12-13,22H,9-11H2,1-2H3,(H,21,25)(H,23,24)/t12-,13?,20?/m0/s1
InChIKeyNHVRVPVXCFLHNH-MEVBUXLWSA-N
XLogP2.80
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-N-(1-bicyclo[1.1.1]pentanyl)-2-N-methyl-3-[(1S)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide?
The IUPAC name of 5-N-(1-bicyclo[1.1.1]pentanyl)-2-N-methyl-3-[(1S)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide (CID 170735431) is 5-N-(1-bicyclo[1.1.1]pentanyl)-2-N-methyl-3-[(1S)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide.
What is the SMILES notation for 5-N-(1-bicyclo[1.1.1]pentanyl)-2-N-methyl-3-[(1S)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide?
The canonical SMILES for 5-N-(1-bicyclo[1.1.1]pentanyl)-2-N-methyl-3-[(1S)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide is CNC(=O)c1[nH]c(C(=O)NC23CC(C2)C3)cc1O[C@@H](C)c1ccccc1.
What is the InChIKey of 5-N-(1-bicyclo[1.1.1]pentanyl)-2-N-methyl-3-[(1S)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide?
The InChIKey is NHVRVPVXCFLHNH-MEVBUXLWSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-12(14-6-4-3-5-7-14)26-16-8-15(22-17(16)19(25)21-2)18(24)23-20-9-13(10-20)11-20/h3-8,12-13,22H,9-11H2,1-2H3,(H,21,25)(H,23,24)/t12-,13?,20?/m0/s1.
What are the key properties of 5-N-(1-bicyclo[1.1.1]pentanyl)-2-N-methyl-3-[(1S)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide?
5-N-(1-bicyclo[1.1.1]pentanyl)-2-N-methyl-3-[(1S)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide has a molecular weight of 353.42 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1-bicyclo[1.1.1]pentanyl)-2-N-methyl-3-[(1S)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide is sourced from PubChem (CID 170735431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).