carbon dioxide;(2S)-2,3-dihydroxypropanoic acid;2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol

C26H31N3O8 — CID 159901273

IUPACcarbon dioxide;(2S)-2,3-dihydroxypropanoic acid;2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol
SMILESO=C(O)[C@@H](O)CO.O=C=O.OCCOc1cccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)c1
InChIInChI=1S/C22H25N3O2.C3H6O4.CO2/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;4-1-2(5)3(6)7;2-1-3/h1-7,9,13-14,19,24,26H,8,10-12,15-16H2;2,4-5H,1H2,(H,6,7);/t19-;2-;/m10./s1
InChIKeyNVZIJPFAIUDNTP-LURGLIDLSA-N
MW513.55 g/mol
LogP1.13
Rot. Bonds9

About carbon dioxide;(2S)-2,3-dihydroxypropanoic acid;2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol

carbon dioxide;(2S)-2,3-dihydroxypropanoic acid;2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol (PubChem CID 159901273) has the molecular formula C26H31N3O8 and a molecular weight of 513.55 g/mol. Its IUPAC name is carbon dioxide;(2S)-2,3-dihydroxypropanoic acid;2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol.

Molecular Properties

Compound Namecarbon dioxide;(2S)-2,3-dihydroxypropanoic acid;2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol
PubChem CID159901273
Molecular FormulaC26H31N3O8
Molecular Weight513.55 g/mol
Exact Mass513.21
IUPAC Namecarbon dioxide;(2S)-2,3-dihydroxypropanoic acid;2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol
SMILESO=C(O)[C@@H](O)CO.O=C=O.OCCOc1cccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)c1
InChIInChI=1S/C22H25N3O2.C3H6O4.CO2/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;4-1-2(5)3(6)7;2-1-3/h1-7,9,13-14,19,24,26H,8,10-12,15-16H2;2,4-5H,1H2,(H,6,7);/t19-;2-;/m10./s1
InChIKeyNVZIJPFAIUDNTP-LURGLIDLSA-N
XLogP1.13
TPSA169.52 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

2,5-dihydroxybenzoic acid;2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol
CID 67280282
2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]benzoic acid
CID 123634724
2-[2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]benzoic acid
CID 90916425
2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]-1-methylcyclopropane-1-carboxylic acid
CID 123215720
3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenol
CID 44598899
methyl 3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]benzoate
CID 71465019
N-[[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]acetamide
CID 58022467
N-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine
CID 11722582
2-[5-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenoxy]acetamide
CID 44594369
1-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide
CID 68816511
1-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]propan-2-one
CID 59159098
N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 58024867

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(2S)-2,3-dihydroxypropanoic acid;2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol?
The IUPAC name of carbon dioxide;(2S)-2,3-dihydroxypropanoic acid;2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol (CID 159901273) is carbon dioxide;(2S)-2,3-dihydroxypropanoic acid;2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol.
What is the SMILES notation for carbon dioxide;(2S)-2,3-dihydroxypropanoic acid;2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol?
The canonical SMILES for carbon dioxide;(2S)-2,3-dihydroxypropanoic acid;2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol is O=C(O)[C@@H](O)CO.O=C=O.OCCOc1cccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)c1.
What is the InChIKey of carbon dioxide;(2S)-2,3-dihydroxypropanoic acid;2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol?
The InChIKey is NVZIJPFAIUDNTP-LURGLIDLSA-N. The full InChI is InChI=1S/C22H25N3O2.C3H6O4.CO2/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;4-1-2(5)3(6)7;2-1-3/h1-7,9,13-14,19,24,26H,8,10-12,15-16H2;2,4-5H,1H2,(H,6,7);/t19-;2-;/m10./s1.
What are the key properties of carbon dioxide;(2S)-2,3-dihydroxypropanoic acid;2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol?
carbon dioxide;(2S)-2,3-dihydroxypropanoic acid;2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol has a molecular weight of 513.55 g/mol, XLogP of 1.13, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(2S)-2,3-dihydroxypropanoic acid;2-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol is sourced from PubChem (CID 159901273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).