2,5-dihydroxybenzoic acid;2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol

C29H31N3O6 — CID 67280282

IUPAC2,5-dihydroxybenzoic acid;2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol
SMILESO=C(O)c1cc(O)ccc1O.OCCOc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1
InChIInChI=1S/C22H25N3O2.C7H6O4/c26-11-12-27-20-5-1-3-17(13-20)15-25-10-8-19(16-25)24-22-6-2-4-18-14-23-9-7-21(18)22;8-4-1-2-6(9)5(3-4)7(10)11/h1-7,9,13-14,19,24,26H,8,10-12,15-16H2;1-3,8-9H,(H,10,11)
InChIKeyNIDBVDWOCJKYLV-UHFFFAOYSA-N
MW517.58 g/mol
LogP4.09
Rot. Bonds8

About 2,5-dihydroxybenzoic acid;2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol

2,5-dihydroxybenzoic acid;2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol (PubChem CID 67280282) has the molecular formula C29H31N3O6 and a molecular weight of 517.58 g/mol. Its IUPAC name is 2,5-dihydroxybenzoic acid;2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol.

Molecular Properties

Compound Name2,5-dihydroxybenzoic acid;2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol
PubChem CID67280282
Molecular FormulaC29H31N3O6
Molecular Weight517.58 g/mol
Exact Mass517.22
IUPAC Name2,5-dihydroxybenzoic acid;2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol
SMILESO=C(O)c1cc(O)ccc1O.OCCOc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1
InChIInChI=1S/C22H25N3O2.C7H6O4/c26-11-12-27-20-5-1-3-17(13-20)15-25-10-8-19(16-25)24-22-6-2-4-18-14-23-9-7-21(18)22;8-4-1-2-6(9)5(3-4)7(10)11/h1-7,9,13-14,19,24,26H,8,10-12,15-16H2;1-3,8-9H,(H,10,11)
InChIKeyNIDBVDWOCJKYLV-UHFFFAOYSA-N
XLogP4.09
TPSA135.38 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 54.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxybenzoic acid;2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol?
The IUPAC name of 2,5-dihydroxybenzoic acid;2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol (CID 67280282) is 2,5-dihydroxybenzoic acid;2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol.
What is the SMILES notation for 2,5-dihydroxybenzoic acid;2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol?
The canonical SMILES for 2,5-dihydroxybenzoic acid;2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol is O=C(O)c1cc(O)ccc1O.OCCOc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1.
What is the InChIKey of 2,5-dihydroxybenzoic acid;2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol?
The InChIKey is NIDBVDWOCJKYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2.C7H6O4/c26-11-12-27-20-5-1-3-17(13-20)15-25-10-8-19(16-25)24-22-6-2-4-18-14-23-9-7-21(18)22;8-4-1-2-6(9)5(3-4)7(10)11/h1-7,9,13-14,19,24,26H,8,10-12,15-16H2;1-3,8-9H,(H,10,11).
What are the key properties of 2,5-dihydroxybenzoic acid;2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol?
2,5-dihydroxybenzoic acid;2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol has a molecular weight of 517.58 g/mol, XLogP of 4.09, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxybenzoic acid;2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol is sourced from PubChem (CID 67280282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).