tert-butyl N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate

C20H26N4O4 — CID 54551007

IUPACtert-butyl N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate
SMILESCOc1cc2ccnc(N)c2cc1CN1CC[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C20H26N4O4/c1-20(2,3)28-19(26)23-15-6-8-24(18(15)25)11-13-9-14-12(10-16(13)27-4)5-7-22-17(14)21/h5,7,9-10,15H,6,8,11H2,1-4H3,(H2,21,22)(H,23,26)/t15-/m0/s1
InChIKeyZJXGXLAOYWYMCQ-HNNXBMFYSA-N
MW386.45 g/mol
LogP2.45
Rot. Bonds4

About tert-butyl N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate (PubChem CID 54551007) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate
PubChem CID54551007
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Nametert-butyl N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate
SMILESCOc1cc2ccnc(N)c2cc1CN1CC[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C20H26N4O4/c1-20(2,3)28-19(26)23-15-6-8-24(18(15)25)11-13-9-14-12(10-16(13)27-4)5-7-22-17(14)21/h5,7,9-10,15H,6,8,11H2,1-4H3,(H2,21,22)(H,23,26)/t15-/m0/s1
InChIKeyZJXGXLAOYWYMCQ-HNNXBMFYSA-N
XLogP2.45
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3S)-1-[(1-chloro-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate
CID 54569475
tert-butyl N-[(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate
CID 70070961
tert-butyl N-[(3S)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate
CID 70123239
N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-4-(2-chloro-6-nitrophenoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 70125233
4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid
CID 23145918
tert-butyl N-[(3S)-2-oxo-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]carbamate
CID 57300232
tert-butyl N-[(3S)-1-(1,2-oxazol-3-yl)-2-oxopyrrolidin-3-yl]carbamate
CID 15437365
tert-butyl N-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]carbamate
CID 72533232
tert-butyl N-[(3R)-2-oxo-1-[(1-tritylimidazol-4-yl)methyl]pyrrolidin-3-yl]carbamate
CID 170963355
tert-butyl N-[(3S)-1-(6-amino-4-chloro-2-pyridinyl)-2-oxopyrrolidin-3-yl]carbamate
CID 158748267
2-[4-[(4-chlorophenyl)methoxy]-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methyl]phenyl]acetic acid
CID 68876222
tert-butyl N-[(3R)-1-(cyclohexylmethyl)-2-oxopyrrolidin-3-yl]carbamate
CID 86603752

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate (CID 54551007) is tert-butyl N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate is COc1cc2ccnc(N)c2cc1CN1CC[C@H](NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate?
The InChIKey is ZJXGXLAOYWYMCQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-20(2,3)28-19(26)23-15-6-8-24(18(15)25)11-13-9-14-12(10-16(13)27-4)5-7-22-17(14)21/h5,7,9-10,15H,6,8,11H2,1-4H3,(H2,21,22)(H,23,26)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate has a molecular weight of 386.45 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 54551007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).