tert-butyl 4-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]-3-methyl-5-oxopiperazine-1-carboxylate

C24H26ClN5O4 — CID 135343107

IUPACtert-butyl 4-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]-3-methyl-5-oxopiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC(=O)N1c1cc(Cl)c2cnc(NC(=O)C3CC3C#N)cc2c1
InChIInChI=1S/C24H26ClN5O4/c1-13-11-29(23(33)34-24(2,3)4)12-21(31)30(13)16-5-14-7-20(27-10-18(14)19(25)8-16)28-22(32)17-6-15(17)9-26/h5,7-8,10,13,15,17H,6,11-12H2,1-4H3,(H,27,28,32)
InChIKeyCXMKJEBCLGJFHN-UHFFFAOYSA-N
MW483.96 g/mol
LogP3.96
Rot. Bonds3

About tert-butyl 4-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]-3-methyl-5-oxopiperazine-1-carboxylate

tert-butyl 4-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]-3-methyl-5-oxopiperazine-1-carboxylate (PubChem CID 135343107) has the molecular formula C24H26ClN5O4 and a molecular weight of 483.96 g/mol. Its IUPAC name is tert-butyl 4-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]-3-methyl-5-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]-3-methyl-5-oxopiperazine-1-carboxylate
PubChem CID135343107
Molecular FormulaC24H26ClN5O4
Molecular Weight483.96 g/mol
Exact Mass483.17
IUPAC Nametert-butyl 4-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]-3-methyl-5-oxopiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC(=O)N1c1cc(Cl)c2cnc(NC(=O)C3CC3C#N)cc2c1
InChIInChI=1S/C24H26ClN5O4/c1-13-11-29(23(33)34-24(2,3)4)12-21(31)30(13)16-5-14-7-20(27-10-18(14)19(25)8-16)28-22(32)17-6-15(17)9-26/h5,7-8,10,13,15,17H,6,11-12H2,1-4H3,(H,27,28,32)
InChIKeyCXMKJEBCLGJFHN-UHFFFAOYSA-N
XLogP3.96
TPSA115.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.96
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]-3-methyl-5-oxopiperazine-1-carboxylate with MolForge

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Related Compounds

cis-(1R,2R)-N-[8-chloro-6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342639
tert-butyl N-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]carbamate
CID 135342432
cis-(1S,2S)-N-[8-chloro-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135342651
tert-butyl N-[2-[[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]amino]propyl]carbamate
CID 135343632
cis-(1S,2S)-N-[8-amino-6-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921526
cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-oxoimidazolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxoimidazolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 157437599
trans-(1R,2R)-N-[8-chloro-6-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide
CID 142448167
cis-(1R,2R)-N-[8-chloro-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921484
cis-(1R,2R)-2-cyano-N-[6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide
CID 140921119
N-[8-amino-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342672
tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate
CID 135343036
N-[8-chloro-6-(4-cyano-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135343646

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]-3-methyl-5-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]-3-methyl-5-oxopiperazine-1-carboxylate (CID 135343107) is tert-butyl 4-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]-3-methyl-5-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]-3-methyl-5-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]-3-methyl-5-oxopiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CC(=O)N1c1cc(Cl)c2cnc(NC(=O)C3CC3C#N)cc2c1.
What is the InChIKey of tert-butyl 4-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]-3-methyl-5-oxopiperazine-1-carboxylate?
The InChIKey is CXMKJEBCLGJFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O4/c1-13-11-29(23(33)34-24(2,3)4)12-21(31)30(13)16-5-14-7-20(27-10-18(14)19(25)8-16)28-22(32)17-6-15(17)9-26/h5,7-8,10,13,15,17H,6,11-12H2,1-4H3,(H,27,28,32).
What are the key properties of tert-butyl 4-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]-3-methyl-5-oxopiperazine-1-carboxylate?
tert-butyl 4-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]-3-methyl-5-oxopiperazine-1-carboxylate has a molecular weight of 483.96 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]-3-methyl-5-oxopiperazine-1-carboxylate is sourced from PubChem (CID 135343107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).