(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

C28H36ClN5O5 — CID 123439971

IUPAC(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
SMILESO=C(On1c(O)ccc1O)N1CC2CN(Cc3ccc(Cl)cc3N3CCC(C(=O)N4CCCC4)CC3)CC2C1
InChIInChI=1S/C28H36ClN5O5/c29-23-4-3-20(24(13-23)31-11-7-19(8-12-31)27(37)32-9-1-2-10-32)14-30-15-21-17-33(18-22(21)16-30)28(38)39-34-25(35)5-6-26(34)36/h3-6,13,19,21-22,35-36H,1-2,7-12,14-18H2
InChIKeyMICZBDWJWKMPIJ-UHFFFAOYSA-N
MW558.08 g/mol
LogP3.00
Rot. Bonds5

About (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

(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 (PubChem CID 123439971) has the molecular formula C28H36ClN5O5 and a molecular weight of 558.08 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123439971
Molecular FormulaC28H36ClN5O5
Molecular Weight558.08 g/mol
Exact Mass557.24
IUPAC Name(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
SMILESO=C(On1c(O)ccc1O)N1CC2CN(Cc3ccc(Cl)cc3N3CCC(C(=O)N4CCCC4)CC3)CC2C1
InChIInChI=1S/C28H36ClN5O5/c29-23-4-3-20(24(13-23)31-11-7-19(8-12-31)27(37)32-9-1-2-10-32)14-30-15-21-17-33(18-22(21)16-30)28(38)39-34-25(35)5-6-26(34)36/h3-6,13,19,21-22,35-36H,1-2,7-12,14-18H2
InChIKeyMICZBDWJWKMPIJ-UHFFFAOYSA-N
XLogP3.00
TPSA101.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.08
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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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
(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-dioxopyrrolidin-1-yl) 2-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 90468014
(4-chloropyrazol-1-yl)-[2-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 162170136
[2-[(4-chloro-2-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone
CID 161040237
(4-chloropyrazol-1-yl)-[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]methanone
CID 118526712
1,1,1-trifluoropropan-2-yl 4-[[4-chloro-2-[(3S)-3-prop-2-ynoxypyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate
CID 122549670
1,1,1-trifluoropropan-2-yl 2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 157339605
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]methanone
CID 55687589
[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25250006
4-[[2-[4-(1-butoxycarbonylpyrrolidin-2-yl)piperidin-1-yl]-4-chlorophenyl]methyl]piperazine-1-carboxylic acid
CID 154006207

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(On1c(O)ccc1O)N1CC2CN(Cc3ccc(Cl)cc3N3CCC(C(=O)N4CCCC4)CC3)CC2C1.
What is the InChIKey of (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?
The InChIKey is MICZBDWJWKMPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O5/c29-23-4-3-20(24(13-23)31-11-7-19(8-12-31)27(37)32-9-1-2-10-32)14-30-15-21-17-33(18-22(21)16-30)28(38)39-34-25(35)5-6-26(34)36/h3-6,13,19,21-22,35-36H,1-2,7-12,14-18H2.
What are the key properties of (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?
(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 has a molecular weight of 558.08 g/mol, XLogP of 3.00, 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) 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 is sourced from PubChem (CID 123439971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).