[(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

C26H29N9O4 — CID 66995480

IUPAC[(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
SMILESO=C(O)N[C@H](Cc1cnc[nH]1)C(=O)N1CCc2cccc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2C1
InChIInChI=1S/C26H29N9O4/c36-25(20(33-26(37)38)9-17-10-27-13-28-17)34-8-6-16-3-1-5-21(19(16)11-34)39-12-18-4-2-7-35(18)24-22-23(30-14-29-22)31-15-32-24/h1,3,5,10,13-15,18,20,33H,2,4,6-9,11-12H2,(H,27,28)(H,37,38)(H,29,30,31,32)/t18-,20-/m1/s1
InChIKeyFVSAFVLVBVFPOI-UYAOXDASSA-N
MW531.58 g/mol
LogP1.89
Rot. Bonds8

About [(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

[(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 (PubChem CID 66995480) has the molecular formula C26H29N9O4 and a molecular weight of 531.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID66995480
Molecular FormulaC26H29N9O4
Molecular Weight531.58 g/mol
Exact Mass531.23
IUPAC Name[(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
SMILESO=C(O)N[C@H](Cc1cnc[nH]1)C(=O)N1CCc2cccc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2C1
InChIInChI=1S/C26H29N9O4/c36-25(20(33-26(37)38)9-17-10-27-13-28-17)34-8-6-16-3-1-5-21(19(16)11-34)39-12-18-4-2-7-35(18)24-22-23(30-14-29-22)31-15-32-24/h1,3,5,10,13-15,18,20,33H,2,4,6-9,11-12H2,(H,27,28)(H,37,38)(H,29,30,31,32)/t18-,20-/m1/s1
InChIKeyFVSAFVLVBVFPOI-UYAOXDASSA-N
XLogP1.89
TPSA165.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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-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)-2-(1H-imidazol-5-ylmethyl)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 58483822
2-[1-oxo-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydronaphthalen-2-ylidene]acetic acid
CID 123676927
6-[(2S)-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7H-purine
CID 68708911
[(2R)-4-amino-1,4-dioxo-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-2-yl]carbamic acid
CID 118952960
8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline
CID 44553051
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
2-[[4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carbonyl]amino]butanoic acid
CID 67448234
6-[(2R)-2-[(7-propan-2-yloxynaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine
CID 58534769
6-[(2R)-2-[[7-(3-ethoxypyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxymethyl]pyrrolidin-1-yl]-7H-purine
CID 130424192

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(O)N[C@H](Cc1cnc[nH]1)C(=O)N1CCc2cccc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2C1.
What is the InChIKey of [(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?
The InChIKey is FVSAFVLVBVFPOI-UYAOXDASSA-N. The full InChI is InChI=1S/C26H29N9O4/c36-25(20(33-26(37)38)9-17-10-27-13-28-17)34-8-6-16-3-1-5-21(19(16)11-34)39-12-18-4-2-7-35(18)24-22-23(30-14-29-22)31-15-32-24/h1,3,5,10,13-15,18,20,33H,2,4,6-9,11-12H2,(H,27,28)(H,37,38)(H,29,30,31,32)/t18-,20-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 531.58 g/mol, XLogP of 1.89, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 66995480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).