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

C28H38N8O5 — CID 135293999

IUPACtert-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
SMILESCC(C)(C)OC(=O)NC(CC(N)=O)C(=O)N1CCc2cccc(OC[C@H]3CCCN3c3ncnc4c3NCN4)c2C1
InChIInChI=1S/C28H38N8O5/c1-28(2,3)41-27(39)34-20(12-22(29)37)26(38)35-11-9-17-6-4-8-21(19(17)13-35)40-14-18-7-5-10-36(18)25-23-24(31-15-30-23)32-16-33-25/h4,6,8,16,18,20,30H,5,7,9-15H2,1-3H3,(H2,29,37)(H,34,39)(H,31,32,33)/t18-,20?/m1/s1
InChIKeyDGDNWQUUPUUHMZ-QSVWIEALSA-N
MW566.66 g/mol
LogP1.97
Rot. Bonds8

About 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

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 (PubChem CID 135293999) has the molecular formula C28H38N8O5 and a molecular weight of 566.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID135293999
Molecular FormulaC28H38N8O5
Molecular Weight566.66 g/mol
Exact Mass566.30
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NC(CC(N)=O)C(=O)N1CCc2cccc(OC[C@H]3CCCN3c3ncnc4c3NCN4)c2C1
InChIInChI=1S/C28H38N8O5/c1-28(2,3)41-27(39)34-20(12-22(29)37)26(38)35-11-9-17-6-4-8-21(19(17)13-35)40-14-18-7-5-10-36(18)25-23-24(31-15-30-23)32-16-33-25/h4,6,8,16,18,20,30H,5,7,9-15H2,1-3H3,(H2,29,37)(H,34,39)(H,31,32,33)/t18-,20?/m1/s1
InChIKeyDGDNWQUUPUUHMZ-QSVWIEALSA-N
XLogP1.97
TPSA164.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

[(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
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
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
[(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
tert-butyl N-[(2S)-5-amino-1,5-dioxo-1-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentan-2-yl]carbamate
CID 70245858
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
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
tert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 58648602
tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,4-dioxobutan-2-yl]carbamate
CID 68688349
2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one;tert-butyl N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 159516265
tert-butyl N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate
CID 20871649

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC(CC(N)=O)C(=O)N1CCc2cccc(OC[C@H]3CCCN3c3ncnc4c3NCN4)c2C1.
What is the InChIKey of 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?
The InChIKey is DGDNWQUUPUUHMZ-QSVWIEALSA-N. The full InChI is InChI=1S/C28H38N8O5/c1-28(2,3)41-27(39)34-20(12-22(29)37)26(38)35-11-9-17-6-4-8-21(19(17)13-35)40-14-18-7-5-10-36(18)25-23-24(31-15-30-23)32-16-33-25/h4,6,8,16,18,20,30H,5,7,9-15H2,1-3H3,(H2,29,37)(H,34,39)(H,31,32,33)/t18-,20?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 566.66 g/mol, XLogP of 1.97, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135293999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).