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

C20H25ClN4O5 — CID 123553841

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[(5-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(On1c(O)ccc1O)N1CCN(Cc2cc(Cl)ccc2N2CCOCC2)CC1
InChIInChI=1S/C20H25ClN4O5/c21-16-1-2-17(23-9-11-29-12-10-23)15(13-16)14-22-5-7-24(8-6-22)20(28)30-25-18(26)3-4-19(25)27/h1-4,13,26-27H,5-12,14H2
InChIKeySZMXSRJWCHCYJB-UHFFFAOYSA-N
MW436.90 g/mol
LogP1.76
Rot. Bonds4

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

(2,5-dihydroxypyrrol-1-yl) 4-[(5-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 123553841) has the molecular formula C20H25ClN4O5 and a molecular weight of 436.90 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[(5-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[(5-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
PubChem CID123553841
Molecular FormulaC20H25ClN4O5
Molecular Weight436.90 g/mol
Exact Mass436.15
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[(5-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(On1c(O)ccc1O)N1CCN(Cc2cc(Cl)ccc2N2CCOCC2)CC1
InChIInChI=1S/C20H25ClN4O5/c21-16-1-2-17(23-9-11-29-12-10-23)15(13-16)14-22-5-7-24(8-6-22)20(28)30-25-18(26)3-4-19(25)27/h1-4,13,26-27H,5-12,14H2
InChIKeySZMXSRJWCHCYJB-UHFFFAOYSA-N
XLogP1.76
TPSA90.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 4-[(4-morpholin-4-yl-2-propan-2-ylphenyl)methyl]piperazine-1-carboxylate
CID 123424906
(2,5-dihydroxypyrrol-1-yl) 4-[(4-bromo-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 123192737
3-(5-chloro-2-morpholin-4-ylphenyl)propanoic acid
CID 117427366
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chlorophenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(5-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 159322921
(2,5-dihydroxypyrrol-1-yl) 2-[[4-chloro-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 123439971
1-(5-chloro-2-morpholin-4-ylphenyl)-2-methylpropan-2-amine
CID 117425635
ethyl 4-[2-(aminomethyl)-4-chlorophenyl]piperazine-1-carboxylate
CID 107876779
[5-chloro-2-(1,4-oxazepan-4-yl)phenyl]methanol
CID 114845567
2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 55409153
(2,5-dihydroxypyrrol-1-yl) 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-fluorophenyl]methyl]piperazine-1-carboxylate
CID 123630893
2-amino-1-(5-chloro-2-morpholin-4-ylphenyl)ethanone
CID 117390088
N-[1-[4-[(4-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 135332264

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[(5-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[(5-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate (CID 123553841) is (2,5-dihydroxypyrrol-1-yl) 4-[(5-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[(5-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[(5-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate is O=C(On1c(O)ccc1O)N1CCN(Cc2cc(Cl)ccc2N2CCOCC2)CC1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[(5-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is SZMXSRJWCHCYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O5/c21-16-1-2-17(23-9-11-29-12-10-23)15(13-16)14-22-5-7-24(8-6-22)20(28)30-25-18(26)3-4-19(25)27/h1-4,13,26-27H,5-12,14H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[(5-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 4-[(5-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 436.90 g/mol, XLogP of 1.76, 4 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-[(5-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 123553841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).