(2,5-dihydroxypyrrol-1-yl) 4-[(2-cyclohexa-1,3-dien-1-yloxyphenyl)methyl]piperazine-1-carboxylate

C22H25N3O5 — CID 123684847

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[(2-cyclohexa-1,3-dien-1-yloxyphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(On1c(O)ccc1O)N1CCN(Cc2ccccc2OC2=CC=CCC2)CC1
InChIInChI=1S/C22H25N3O5/c26-20-10-11-21(27)25(20)30-22(28)24-14-12-23(13-15-24)16-17-6-4-5-9-19(17)29-18-7-2-1-3-8-18/h1-2,4-7,9-11,26-27H,3,8,12-16H2
InChIKeyOENANIVQZOSCIM-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.88
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) 4-[(2-cyclohexa-1,3-dien-1-yloxyphenyl)methyl]piperazine-1-carboxylate

(2,5-dihydroxypyrrol-1-yl) 4-[(2-cyclohexa-1,3-dien-1-yloxyphenyl)methyl]piperazine-1-carboxylate (PubChem CID 123684847) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[(2-cyclohexa-1,3-dien-1-yloxyphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[(2-cyclohexa-1,3-dien-1-yloxyphenyl)methyl]piperazine-1-carboxylate
PubChem CID123684847
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[(2-cyclohexa-1,3-dien-1-yloxyphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(On1c(O)ccc1O)N1CCN(Cc2ccccc2OC2=CC=CCC2)CC1
InChIInChI=1S/C22H25N3O5/c26-20-10-11-21(27)25(20)30-22(28)24-14-12-23(13-15-24)16-17-6-4-5-9-19(17)29-18-7-2-1-3-8-18/h1-2,4-7,9-11,26-27H,3,8,12-16H2
InChIKeyOENANIVQZOSCIM-UHFFFAOYSA-N
XLogP2.88
TPSA87.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 4-[(4-bromo-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 123192737
(2,5-dihydroxypyrrol-1-yl) 4-[(5-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
CID 123553841
(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-[[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 123446772
(2,5-dihydroxypyrrol-1-yl) 4-(2-piperidin-1-ylacetyl)piperazine-1-carboxylate
CID 123159924
(2,5-dihydroxypyrrol-1-yl) 4-[[2-methyl-4-(3-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate
CID 123766258
1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110360001
2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 119876135
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501
2-[(1S)-cyclopent-2-en-1-yl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 95299608
1-morpholin-4-yl-2-[4-[(2-phenoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 17445200
1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 110360003

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[(2-cyclohexa-1,3-dien-1-yloxyphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[(2-cyclohexa-1,3-dien-1-yloxyphenyl)methyl]piperazine-1-carboxylate (CID 123684847) is (2,5-dihydroxypyrrol-1-yl) 4-[(2-cyclohexa-1,3-dien-1-yloxyphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[(2-cyclohexa-1,3-dien-1-yloxyphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[(2-cyclohexa-1,3-dien-1-yloxyphenyl)methyl]piperazine-1-carboxylate is O=C(On1c(O)ccc1O)N1CCN(Cc2ccccc2OC2=CC=CCC2)CC1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[(2-cyclohexa-1,3-dien-1-yloxyphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is OENANIVQZOSCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c26-20-10-11-21(27)25(20)30-22(28)24-14-12-23(13-15-24)16-17-6-4-5-9-19(17)29-18-7-2-1-3-8-18/h1-2,4-7,9-11,26-27H,3,8,12-16H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[(2-cyclohexa-1,3-dien-1-yloxyphenyl)methyl]piperazine-1-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 4-[(2-cyclohexa-1,3-dien-1-yloxyphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 2.88, 5 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-cyclohexa-1,3-dien-1-yloxyphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 123684847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).