3-[(cyclopropylamino)methyl]-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol

C22H32N4O4 — CID 91524025

IUPAC3-[(cyclopropylamino)methyl]-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
SMILESCOc1ccccc1N1CCN(CC(O)Cn2c(O)cc(CNC3CC3)c2O)CC1
InChIInChI=1S/C22H32N4O4/c1-30-20-5-3-2-4-19(20)25-10-8-24(9-11-25)14-18(27)15-26-21(28)12-16(22(26)29)13-23-17-6-7-17/h2-5,12,17-18,23,27-29H,6-11,13-15H2,1H3
InChIKeyNBNJKPLVYBDTHJ-UHFFFAOYSA-N
MW416.52 g/mol
LogP1.34
Rot. Bonds9

About 3-[(cyclopropylamino)methyl]-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol

3-[(cyclopropylamino)methyl]-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol (PubChem CID 91524025) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 3-[(cyclopropylamino)methyl]-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[(cyclopropylamino)methyl]-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
PubChem CID91524025
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name3-[(cyclopropylamino)methyl]-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
SMILESCOc1ccccc1N1CCN(CC(O)Cn2c(O)cc(CNC3CC3)c2O)CC1
InChIInChI=1S/C22H32N4O4/c1-30-20-5-3-2-4-19(20)25-10-8-24(9-11-25)14-18(27)15-26-21(28)12-16(22(26)29)13-23-17-6-7-17/h2-5,12,17-18,23,27-29H,6-11,13-15H2,1H3
InChIKeyNBNJKPLVYBDTHJ-UHFFFAOYSA-N
XLogP1.34
TPSA93.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[(cyclopropylamino)methyl]-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol with MolForge

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Related Compounds

(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 829697
1-(dimethylamino)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 18714192
1-(3,5-dimethylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 5182260
1-(3,5-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 110183755
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-undecoxypropan-2-ol
CID 110181867
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7070608
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol dichloride
CID 21237473
4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 13304413
1-[2-(1-adamantyl)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 2856044
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-2-ol
CID 20535825
(2S)-1-(2-bromophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 34066317
(2R)-1-(2-fluorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1033127

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclopropylamino)methyl]-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol?
The IUPAC name of 3-[(cyclopropylamino)methyl]-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol (CID 91524025) is 3-[(cyclopropylamino)methyl]-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol.
What is the SMILES notation for 3-[(cyclopropylamino)methyl]-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol?
The canonical SMILES for 3-[(cyclopropylamino)methyl]-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol is COc1ccccc1N1CCN(CC(O)Cn2c(O)cc(CNC3CC3)c2O)CC1.
What is the InChIKey of 3-[(cyclopropylamino)methyl]-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol?
The InChIKey is NBNJKPLVYBDTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-30-20-5-3-2-4-19(20)25-10-8-24(9-11-25)14-18(27)15-26-21(28)12-16(22(26)29)13-23-17-6-7-17/h2-5,12,17-18,23,27-29H,6-11,13-15H2,1H3.
What are the key properties of 3-[(cyclopropylamino)methyl]-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol?
3-[(cyclopropylamino)methyl]-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol has a molecular weight of 416.52 g/mol, XLogP of 1.34, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclopropylamino)methyl]-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol is sourced from PubChem (CID 91524025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).