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

C20H24ClN3O4 — CID 54569475

IUPACtert-butyl N-[(3S)-1-[(1-chloro-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate
SMILESCOc1cc2ccnc(Cl)c2cc1CN1CC[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C20H24ClN3O4/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,(H,23,26)/t15-/m0/s1
InChIKeyZWFHYRSGEGPXMO-HNNXBMFYSA-N
MW405.88 g/mol
LogP3.52
Rot. Bonds4

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

tert-butyl N-[(3S)-1-[(1-chloro-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate (PubChem CID 54569475) has the molecular formula C20H24ClN3O4 and a molecular weight of 405.88 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[(1-chloro-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[(1-chloro-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate
PubChem CID54569475
Molecular FormulaC20H24ClN3O4
Molecular Weight405.88 g/mol
Exact Mass405.15
IUPAC Nametert-butyl N-[(3S)-1-[(1-chloro-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate
SMILESCOc1cc2ccnc(Cl)c2cc1CN1CC[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C20H24ClN3O4/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,(H,23,26)/t15-/m0/s1
InChIKeyZWFHYRSGEGPXMO-HNNXBMFYSA-N
XLogP3.52
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate
CID 54551007
tert-butyl N-[(3S)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate
CID 70123239
4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid
CID 23145918
tert-butyl N-[(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate
CID 70070961
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-[(3S)-2-oxo-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]carbamate
CID 57300232
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
tert-butyl N-[(3S)-1-(1,2-oxazol-3-yl)-2-oxopyrrolidin-3-yl]carbamate
CID 15437365
tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736
tert-butyl N-[(6,7-dimethoxyisoquinolin-1-yl)methyl]carbamate
CID 141101320

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[(1-chloro-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[(1-chloro-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate (CID 54569475) is tert-butyl N-[(3S)-1-[(1-chloro-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[(1-chloro-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[(1-chloro-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate is COc1cc2ccnc(Cl)c2cc1CN1CC[C@H](NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl N-[(3S)-1-[(1-chloro-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate?
The InChIKey is ZWFHYRSGEGPXMO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24ClN3O4/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,(H,23,26)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[(1-chloro-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[(1-chloro-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate has a molecular weight of 405.88 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[(1-chloro-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 54569475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).