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

C21H27BrN4O4 — CID 123192737

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[(4-bromo-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(On1c(O)ccc1O)N1CCN(Cc2ccc(Br)cc2N2CCCCC2)CC1
InChIInChI=1S/C21H27BrN4O4/c22-17-5-4-16(18(14-17)24-8-2-1-3-9-24)15-23-10-12-25(13-11-23)21(29)30-26-19(27)6-7-20(26)28/h4-7,14,27-28H,1-3,8-13,15H2
InChIKeyBNEBEDVIEZZIHA-UHFFFAOYSA-N
MW479.38 g/mol
LogP3.02
Rot. Bonds4

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

(2,5-dihydroxypyrrol-1-yl) 4-[(4-bromo-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 123192737) has the molecular formula C21H27BrN4O4 and a molecular weight of 479.38 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[(4-bromo-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[(4-bromo-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate
PubChem CID123192737
Molecular FormulaC21H27BrN4O4
Molecular Weight479.38 g/mol
Exact Mass478.12
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[(4-bromo-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(On1c(O)ccc1O)N1CCN(Cc2ccc(Br)cc2N2CCCCC2)CC1
InChIInChI=1S/C21H27BrN4O4/c22-17-5-4-16(18(14-17)24-8-2-1-3-9-24)15-23-10-12-25(13-11-23)21(29)30-26-19(27)6-7-20(26)28/h4-7,14,27-28H,1-3,8-13,15H2
InChIKeyBNEBEDVIEZZIHA-UHFFFAOYSA-N
XLogP3.02
TPSA81.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 2-[[2-(azetidin-1-yl)-4-chlorophenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 123708800
1-[(4-bromo-2-piperidin-1-ylphenyl)methyl]-4-(2-methylpropyl)piperazine
CID 174836186
(2,5-dihydroxypyrrol-1-yl) 4-[(5-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
CID 123553841
(2,5-dihydroxypyrrol-1-yl) 4-(2-piperidin-1-ylacetyl)piperazine-1-carboxylate
CID 123159924
(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
(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-[(4-morpholin-4-yl-2-propan-2-ylphenyl)methyl]piperazine-1-carboxylate
CID 123424906
tert-butyl N-[1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]carbamate
CID 170453843
(2,5-dihydroxypyrrol-1-yl) 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-fluorophenyl]methyl]piperazine-1-carboxylate
CID 123630893
4-bromo-2-fluorobenzaldehyde;tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate
CID 159627076
1-[5-bromo-2-(chloromethyl)phenyl]azocane
CID 43365159
(2,5-dihydroxypyrrol-1-yl) 4-[[2-methyl-4-(3-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate
CID 123766258

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[(4-bromo-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[(4-bromo-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate (CID 123192737) is (2,5-dihydroxypyrrol-1-yl) 4-[(4-bromo-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[(4-bromo-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[(4-bromo-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate is O=C(On1c(O)ccc1O)N1CCN(Cc2ccc(Br)cc2N2CCCCC2)CC1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[(4-bromo-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is BNEBEDVIEZZIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O4/c22-17-5-4-16(18(14-17)24-8-2-1-3-9-24)15-23-10-12-25(13-11-23)21(29)30-26-19(27)6-7-20(26)28/h4-7,14,27-28H,1-3,8-13,15H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[(4-bromo-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 4-[(4-bromo-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 479.38 g/mol, XLogP of 3.02, 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-[(4-bromo-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 123192737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).