N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide

C18H23N5O — CID 72937129

IUPACN-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESCc1nccn1-c1ccc(CNC(=O)C23CNCC2CNC3)cc1
InChIInChI=1S/C18H23N5O/c1-13-21-6-7-23(13)16-4-2-14(3-5-16)8-22-17(24)18-11-19-9-15(18)10-20-12-18/h2-7,15,19-20H,8-12H2,1H3,(H,22,24)
InChIKeyHOKVMRLQXQXLJF-UHFFFAOYSA-N
MW325.42 g/mol
LogP0.61
Rot. Bonds4

About N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide

N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide (PubChem CID 72937129) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
PubChem CID72937129
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC NameN-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESCc1nccn1-c1ccc(CNC(=O)C23CNCC2CNC3)cc1
InChIInChI=1S/C18H23N5O/c1-13-21-6-7-23(13)16-4-2-14(3-5-16)8-22-17(24)18-11-19-9-15(18)10-20-12-18/h2-7,15,19-20H,8-12H2,1H3,(H,22,24)
InChIKeyHOKVMRLQXQXLJF-UHFFFAOYSA-N
XLogP0.61
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide with MolForge

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Related Compounds

N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 43907556
(2S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 125441211
(1R,2R,4S)-2-ethyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 154563740
2-[(4R)-2,5-dioxoimidazolidin-4-yl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 99948662
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-5-oxo-1,2-dihydropyrazole-3-carboxamide
CID 56863738
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]furan-3-carboxamide
CID 53159097
1-methyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 50874520
3-(4-chlorophenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
CID 100589500
2-(2-chlorophenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 100632169
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]pyridine-3-carboxamide
CID 53159101
(2S)-2-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide
CID 131915667
N-[(1-benzylpyrazol-4-yl)methyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 72931571

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide (CID 72937129) is N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide is Cc1nccn1-c1ccc(CNC(=O)C23CNCC2CNC3)cc1.
What is the InChIKey of N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is HOKVMRLQXQXLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-13-21-6-7-23(13)16-4-2-14(3-5-16)8-22-17(24)18-11-19-9-15(18)10-20-12-18/h2-7,15,19-20H,8-12H2,1H3,(H,22,24).
What are the key properties of N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide?
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 325.42 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 72937129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).