6-amino-1-[8-[[(2R)-1-(9-methylpurin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one

C26H35N7O2 — CID 135293922

IUPAC6-amino-1-[8-[[(2R)-1-(9-methylpurin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one
SMILESCn1cnc2c(N3CCC[C@@H]3COc3cccc4c3CN(C(=O)CCCCCN)CC4)ncnc21
InChIInChI=1S/C26H35N7O2/c1-31-18-30-24-25(31)28-17-29-26(24)33-13-6-8-20(33)16-35-22-9-5-7-19-11-14-32(15-21(19)22)23(34)10-3-2-4-12-27/h5,7,9,17-18,20H,2-4,6,8,10-16,27H2,1H3/t20-/m1/s1
InChIKeyHSJUQKGWMIVOFF-HXUWFJFHSA-N
MW477.61 g/mol
LogP2.81
Rot. Bonds9

About 6-amino-1-[8-[[(2R)-1-(9-methylpurin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one

6-amino-1-[8-[[(2R)-1-(9-methylpurin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one (PubChem CID 135293922) has the molecular formula C26H35N7O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 6-amino-1-[8-[[(2R)-1-(9-methylpurin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one.

Molecular Properties

Compound Name6-amino-1-[8-[[(2R)-1-(9-methylpurin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one
PubChem CID135293922
Molecular FormulaC26H35N7O2
Molecular Weight477.61 g/mol
Exact Mass477.29
IUPAC Name6-amino-1-[8-[[(2R)-1-(9-methylpurin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one
SMILESCn1cnc2c(N3CCC[C@@H]3COc3cccc4c3CN(C(=O)CCCCCN)CC4)ncnc21
InChIInChI=1S/C26H35N7O2/c1-31-18-30-24-25(31)28-17-29-26(24)33-13-6-8-20(33)16-35-22-9-5-7-19-11-14-32(15-21(19)22)23(34)10-3-2-4-12-27/h5,7,9,17-18,20H,2-4,6,8,10-16,27H2,1H3/t20-/m1/s1
InChIKeyHSJUQKGWMIVOFF-HXUWFJFHSA-N
XLogP2.81
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 58514393
3-amino-4-oxo-4-[8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
CID 67445465
(3S)-3-amino-4-oxo-4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
CID 58483924
[(2R)-4-amino-1,4-dioxo-1-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamic acid
CID 67445185
3-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-amine
CID 58514373
tert-butyl N-[4-amino-1-[8-[[(2R)-1-(8,9-dihydro-7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-1,4-dioxobutan-2-yl]carbamate
CID 135293999
[(2R)-3-(1H-imidazol-5-yl)-1-oxo-1-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]carbamic acid
CID 66995480
N-[(1S)-1-(carbamoylamino)-2-oxo-2-[8-[[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]acetamide
CID 58514434
2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559030
7-amino-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)heptan-1-one
CID 60862584
8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 67445125
3-[2-[6-[(2R)-2-[(7-methoxynaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]purin-9-yl]ethyl]oxolan-2-one
CID 70649297

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[8-[[(2R)-1-(9-methylpurin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one?
The IUPAC name of 6-amino-1-[8-[[(2R)-1-(9-methylpurin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one (CID 135293922) is 6-amino-1-[8-[[(2R)-1-(9-methylpurin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one.
What is the SMILES notation for 6-amino-1-[8-[[(2R)-1-(9-methylpurin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one?
The canonical SMILES for 6-amino-1-[8-[[(2R)-1-(9-methylpurin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one is Cn1cnc2c(N3CCC[C@@H]3COc3cccc4c3CN(C(=O)CCCCCN)CC4)ncnc21.
What is the InChIKey of 6-amino-1-[8-[[(2R)-1-(9-methylpurin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one?
The InChIKey is HSJUQKGWMIVOFF-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H35N7O2/c1-31-18-30-24-25(31)28-17-29-26(24)33-13-6-8-20(33)16-35-22-9-5-7-19-11-14-32(15-21(19)22)23(34)10-3-2-4-12-27/h5,7,9,17-18,20H,2-4,6,8,10-16,27H2,1H3/t20-/m1/s1.
What are the key properties of 6-amino-1-[8-[[(2R)-1-(9-methylpurin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one?
6-amino-1-[8-[[(2R)-1-(9-methylpurin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one has a molecular weight of 477.61 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-[8-[[(2R)-1-(9-methylpurin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]hexan-1-one is sourced from PubChem (CID 135293922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).