(4-benzhydrylpiperazin-4-ium-1-yl)-(4-ethyl-2-methylfuro[3,2-b]pyrrol-5-yl)methanone

C27H30N3O2+ — CID 7112880

IUPAC(4-benzhydrylpiperazin-4-ium-1-yl)-(4-ethyl-2-methylfuro[3,2-b]pyrrol-5-yl)methanone
SMILESCCn1c(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc2oc(C)cc21
InChIInChI=1S/C27H29N3O2/c1-3-30-23-18-20(2)32-25(23)19-24(30)27(31)29-16-14-28(15-17-29)26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,18-19,26H,3,14-17H2,1-2H3/p+1
InChIKeyZODSVOYCEHYDOK-UHFFFAOYSA-O
MW428.56 g/mol
LogP3.69
Rot. Bonds5

About (4-benzhydrylpiperazin-4-ium-1-yl)-(4-ethyl-2-methylfuro[3,2-b]pyrrol-5-yl)methanone

(4-benzhydrylpiperazin-4-ium-1-yl)-(4-ethyl-2-methylfuro[3,2-b]pyrrol-5-yl)methanone (PubChem CID 7112880) has the molecular formula C27H30N3O2+ and a molecular weight of 428.56 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-4-ium-1-yl)-(4-ethyl-2-methylfuro[3,2-b]pyrrol-5-yl)methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-4-ium-1-yl)-(4-ethyl-2-methylfuro[3,2-b]pyrrol-5-yl)methanone
PubChem CID7112880
Molecular FormulaC27H30N3O2+
Molecular Weight428.56 g/mol
Exact Mass428.23
IUPAC Name(4-benzhydrylpiperazin-4-ium-1-yl)-(4-ethyl-2-methylfuro[3,2-b]pyrrol-5-yl)methanone
SMILESCCn1c(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc2oc(C)cc21
InChIInChI=1S/C27H29N3O2/c1-3-30-23-18-20(2)32-25(23)19-24(30)27(31)29-16-14-28(15-17-29)26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,18-19,26H,3,14-17H2,1-2H3/p+1
InChIKeyZODSVOYCEHYDOK-UHFFFAOYSA-O
XLogP3.69
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-benzhydrylpiperazin-4-ium-1-yl)-(4-ethyl-2-methylfuro[3,2-b]pyrrol-5-yl)methanone with MolForge

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Related Compounds

(4-ethyl-2-methylfuro[3,2-b]pyrrol-5-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42791288
(4-benzhydrylpiperazin-4-ium-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 7066709
[4-[(2-fluorophenyl)methyl]-2-methylfuro[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 42791194
(4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone
CID 6979917
4-benzhydryl-N,N-diethylpiperazin-4-ium-1-carboxamide
CID 4228452
ethyl 1-(4-benzyl-2-methylfuro[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxylate
CID 3553290
(4-benzhydrylpiperazin-4-ium-1-yl)-(3-methyl-1,2-oxazol-5-yl)methanone
CID 7452862
(4-benzyl-2-methylfuro[3,2-b]pyrrol-5-yl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 42791174
(4-benzhydrylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9041253
(4-benzylpiperazin-1-yl)-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-b]pyrrol-5-yl]methanone
CID 42791548
ethyl 4-[4-[(2-chlorophenyl)methyl]-2-methylfuro[3,2-b]pyrrole-5-carbonyl]piperazine-1-carboxylate
CID 42791658
(4-benzhydrylpiperazin-4-ium-1-yl)-(5-methylthiophen-2-yl)methanone
CID 6989243

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-(4-ethyl-2-methylfuro[3,2-b]pyrrol-5-yl)methanone?
The IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-(4-ethyl-2-methylfuro[3,2-b]pyrrol-5-yl)methanone (CID 7112880) is (4-benzhydrylpiperazin-4-ium-1-yl)-(4-ethyl-2-methylfuro[3,2-b]pyrrol-5-yl)methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-4-ium-1-yl)-(4-ethyl-2-methylfuro[3,2-b]pyrrol-5-yl)methanone?
The canonical SMILES for (4-benzhydrylpiperazin-4-ium-1-yl)-(4-ethyl-2-methylfuro[3,2-b]pyrrol-5-yl)methanone is CCn1c(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc2oc(C)cc21.
What is the InChIKey of (4-benzhydrylpiperazin-4-ium-1-yl)-(4-ethyl-2-methylfuro[3,2-b]pyrrol-5-yl)methanone?
The InChIKey is ZODSVOYCEHYDOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H29N3O2/c1-3-30-23-18-20(2)32-25(23)19-24(30)27(31)29-16-14-28(15-17-29)26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,18-19,26H,3,14-17H2,1-2H3/p+1.
What are the key properties of (4-benzhydrylpiperazin-4-ium-1-yl)-(4-ethyl-2-methylfuro[3,2-b]pyrrol-5-yl)methanone?
(4-benzhydrylpiperazin-4-ium-1-yl)-(4-ethyl-2-methylfuro[3,2-b]pyrrol-5-yl)methanone has a molecular weight of 428.56 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-4-ium-1-yl)-(4-ethyl-2-methylfuro[3,2-b]pyrrol-5-yl)methanone is sourced from PubChem (CID 7112880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).