(2,5-dihydroxypyrrol-1-yl) 4-[[2-methyl-4-(3-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate

C23H26N4O4 — CID 123766258

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[[2-methyl-4-(3-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCc1cc(-c2ccncc2C)ccc1CN1CCN(C(=O)On2c(O)ccc2O)CC1
InChIInChI=1S/C23H26N4O4/c1-16-13-18(20-7-8-24-14-17(20)2)3-4-19(16)15-25-9-11-26(12-10-25)23(30)31-27-21(28)5-6-22(27)29/h3-8,13-14,28-29H,9-12,15H2,1-2H3
InChIKeyBCJMWCNWERMCRN-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.94
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) 4-[[2-methyl-4-(3-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate

(2,5-dihydroxypyrrol-1-yl) 4-[[2-methyl-4-(3-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 123766258) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[[2-methyl-4-(3-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[[2-methyl-4-(3-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID123766258
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[[2-methyl-4-(3-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCc1cc(-c2ccncc2C)ccc1CN1CCN(C(=O)On2c(O)ccc2O)CC1
InChIInChI=1S/C23H26N4O4/c1-16-13-18(20-7-8-24-14-17(20)2)3-4-19(16)15-25-9-11-26(12-10-25)23(30)31-27-21(28)5-6-22(27)29/h3-8,13-14,28-29H,9-12,15H2,1-2H3
InChIKeyBCJMWCNWERMCRN-UHFFFAOYSA-N
XLogP2.94
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2,5-dihydroxypyrrol-1-yl) 4-[[2-methyl-4-(3-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-fluorophenyl]methyl]piperazine-1-carboxylate
CID 123630893
(2,5-dihydroxypyrrol-1-yl) 4-[(4-bromo-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 123192737
(2,5-dihydroxypyrrol-1-yl) 4-[(4-morpholin-4-yl-2-propan-2-ylphenyl)methyl]piperazine-1-carboxylate
CID 123424906
ethyl 4-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate
CID 25285258
(2,5-dihydroxypyrrol-1-yl) 4-[[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 123446772
tert-butyl 4-[4-[4-[(1-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,5-c]pyridin-5-yl)methyl]-3-methylphenyl]-3-pyridinyl]piperazine-1-carboxylate
CID 162725327
(2,5-dihydroxypyrrol-1-yl) 4-[(5-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
CID 123553841
[4-[(4-chloro-2-methylphenyl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 86795937
tert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 123222957
1-[4-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]ethanone
CID 74229930
(2,5-dihydroxypyrrol-1-yl) 4-[(2-cyclohexa-1,3-dien-1-yloxyphenyl)methyl]piperazine-1-carboxylate
CID 123684847
(2,5-dihydroxypyrrol-1-yl) 4-(2-piperidin-1-ylacetyl)piperazine-1-carboxylate
CID 123159924

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[2-methyl-4-(3-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[2-methyl-4-(3-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate (CID 123766258) is (2,5-dihydroxypyrrol-1-yl) 4-[[2-methyl-4-(3-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[[2-methyl-4-(3-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[[2-methyl-4-(3-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate is Cc1cc(-c2ccncc2C)ccc1CN1CCN(C(=O)On2c(O)ccc2O)CC1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[[2-methyl-4-(3-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is BCJMWCNWERMCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-16-13-18(20-7-8-24-14-17(20)2)3-4-19(16)15-25-9-11-26(12-10-25)23(30)31-27-21(28)5-6-22(27)29/h3-8,13-14,28-29H,9-12,15H2,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[[2-methyl-4-(3-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 4-[[2-methyl-4-(3-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 422.49 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[[2-methyl-4-(3-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 123766258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).