(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

C23H28N8O3 — CID 58483924

IUPAC(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
SMILESNC(=O)C[C@H](N)C(=O)N1CCc2cccc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2C1
InChIInChI=1S/C23H28N8O3/c24-17(9-19(25)32)23(33)30-8-6-14-3-1-5-18(16(14)10-30)34-11-15-4-2-7-31(15)22-20-21(27-12-26-20)28-13-29-22/h1,3,5,12-13,15,17H,2,4,6-11,24H2,(H2,25,32)(H,26,27,28,29)/t15-,17+/m1/s1
InChIKeyBPNAYQUHEOBEQV-WBVHZDCISA-N
MW464.53 g/mol
LogP0.49
Rot. Bonds7

About (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

(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 (PubChem CID 58483924) has the molecular formula C23H28N8O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58483924
Molecular FormulaC23H28N8O3
Molecular Weight464.53 g/mol
Exact Mass464.23
IUPAC Name(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
SMILESNC(=O)C[C@H](N)C(=O)N1CCc2cccc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2C1
InChIInChI=1S/C23H28N8O3/c24-17(9-19(25)32)23(33)30-8-6-14-3-1-5-18(16(14)10-30)34-11-15-4-2-7-31(15)22-20-21(27-12-26-20)28-13-29-22/h1,3,5,12-13,15,17H,2,4,6-11,24H2,(H2,25,32)(H,26,27,28,29)/t15-,17+/m1/s1
InChIKeyBPNAYQUHEOBEQV-WBVHZDCISA-N
XLogP0.49
TPSA156.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

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
[(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
[(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
8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 67445125
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
6-[2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-7H-purine
CID 67446424
6-[(2S)-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7H-purine
CID 68708911
2-[1-oxo-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydronaphthalen-2-ylidene]acetic acid
CID 123676927
6-[(2R)-2-[(7-propan-2-yloxynaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine
CID 58534769
8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-ol
CID 67446443
tert-butyl (3S)-3-(2-amino-2-oxoethyl)-4-oxo-5-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]pentanoate
CID 58483840
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)C[C@H](N)C(=O)N1CCc2cccc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2C1.
What is the InChIKey of (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?
The InChIKey is BPNAYQUHEOBEQV-WBVHZDCISA-N. The full InChI is InChI=1S/C23H28N8O3/c24-17(9-19(25)32)23(33)30-8-6-14-3-1-5-18(16(14)10-30)34-11-15-4-2-7-31(15)22-20-21(27-12-26-20)28-13-29-22/h1,3,5,12-13,15,17H,2,4,6-11,24H2,(H2,25,32)(H,26,27,28,29)/t15-,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 464.53 g/mol, XLogP of 0.49, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58483924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).