(2,5-dihydroxypyrrol-1-yl) 4-[(4-morpholin-4-yl-2-propan-2-ylphenyl)methyl]piperazine-1-carboxylate

C23H32N4O5 — CID 123424906

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[(4-morpholin-4-yl-2-propan-2-ylphenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)c1cc(N2CCOCC2)ccc1CN1CCN(C(=O)On2c(O)ccc2O)CC1
InChIInChI=1S/C23H32N4O5/c1-17(2)20-15-19(25-11-13-31-14-12-25)4-3-18(20)16-24-7-9-26(10-8-24)23(30)32-27-21(28)5-6-22(27)29/h3-6,15,17,28-29H,7-14,16H2,1-2H3
InChIKeyJMGWFROUTXFUST-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.23
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) 4-[(4-morpholin-4-yl-2-propan-2-ylphenyl)methyl]piperazine-1-carboxylate

(2,5-dihydroxypyrrol-1-yl) 4-[(4-morpholin-4-yl-2-propan-2-ylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 123424906) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[(4-morpholin-4-yl-2-propan-2-ylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[(4-morpholin-4-yl-2-propan-2-ylphenyl)methyl]piperazine-1-carboxylate
PubChem CID123424906
Molecular FormulaC23H32N4O5
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[(4-morpholin-4-yl-2-propan-2-ylphenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)c1cc(N2CCOCC2)ccc1CN1CCN(C(=O)On2c(O)ccc2O)CC1
InChIInChI=1S/C23H32N4O5/c1-17(2)20-15-19(25-11-13-31-14-12-25)4-3-18(20)16-24-7-9-26(10-8-24)23(30)32-27-21(28)5-6-22(27)29/h3-6,15,17,28-29H,7-14,16H2,1-2H3
InChIKeyJMGWFROUTXFUST-UHFFFAOYSA-N
XLogP2.23
TPSA90.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 4-[(5-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
CID 123553841
(2,5-dihydroxypyrrol-1-yl) 2,2-dimethyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 123250718
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-methoxy-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
CID 71657184
(2,5-dihydroxypyrrol-1-yl) 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-fluorophenyl]methyl]piperazine-1-carboxylate
CID 123630893
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 71657501
(2,5-dihydroxypyrrol-1-yl) 4-[(4-bromo-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 123192737
1-tert-butyl-4-[(2-propan-2-yl-4-pyrrolidin-1-ylphenyl)methyl]piperazine
CID 159698981
(2,5-dihydroxypyrrol-1-yl) 4-[[2-methyl-4-(3-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate
CID 123766258
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
CID 158127582
4-morpholin-4-yl-2-propan-2-ylaniline
CID 91671939
methyl 2-hydroxy-2-(2-hydroxy-5-morpholin-4-ylphenyl)acetate
CID 117421323
(2,5-dihydroxypyrrol-1-yl) 4-[[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 123446772

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[(4-morpholin-4-yl-2-propan-2-ylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[(4-morpholin-4-yl-2-propan-2-ylphenyl)methyl]piperazine-1-carboxylate (CID 123424906) is (2,5-dihydroxypyrrol-1-yl) 4-[(4-morpholin-4-yl-2-propan-2-ylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[(4-morpholin-4-yl-2-propan-2-ylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[(4-morpholin-4-yl-2-propan-2-ylphenyl)methyl]piperazine-1-carboxylate is CC(C)c1cc(N2CCOCC2)ccc1CN1CCN(C(=O)On2c(O)ccc2O)CC1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[(4-morpholin-4-yl-2-propan-2-ylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is JMGWFROUTXFUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5/c1-17(2)20-15-19(25-11-13-31-14-12-25)4-3-18(20)16-24-7-9-26(10-8-24)23(30)32-27-21(28)5-6-22(27)29/h3-6,15,17,28-29H,7-14,16H2,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[(4-morpholin-4-yl-2-propan-2-ylphenyl)methyl]piperazine-1-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 4-[(4-morpholin-4-yl-2-propan-2-ylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[(4-morpholin-4-yl-2-propan-2-ylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 123424906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).