tert-butyl N-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]carbamate

C19H19ClN4O3 — CID 135342432

IUPACtert-butyl N-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)c2cnc(NC(=O)C3CC3C#N)cc2c1
InChIInChI=1S/C19H19ClN4O3/c1-19(2,3)27-18(26)23-12-4-10-6-16(22-9-14(10)15(20)7-12)24-17(25)13-5-11(13)8-21/h4,6-7,9,11,13H,5H2,1-3H3,(H,23,26)(H,22,24,25)
InChIKeyNOYYLPCBLLNOJQ-UHFFFAOYSA-N
MW386.84 g/mol
LogP4.33
Rot. Bonds3

About tert-butyl N-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]carbamate

tert-butyl N-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]carbamate (PubChem CID 135342432) has the molecular formula C19H19ClN4O3 and a molecular weight of 386.84 g/mol. Its IUPAC name is tert-butyl N-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]carbamate
PubChem CID135342432
Molecular FormulaC19H19ClN4O3
Molecular Weight386.84 g/mol
Exact Mass386.11
IUPAC Nametert-butyl N-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)c2cnc(NC(=O)C3CC3C#N)cc2c1
InChIInChI=1S/C19H19ClN4O3/c1-19(2,3)27-18(26)23-12-4-10-6-16(22-9-14(10)15(20)7-12)24-17(25)13-5-11(13)8-21/h4,6-7,9,11,13H,5H2,1-3H3,(H,23,26)(H,22,24,25)
InChIKeyNOYYLPCBLLNOJQ-UHFFFAOYSA-N
XLogP4.33
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]amino]propyl]carbamate
CID 135343632
tert-butyl 4-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]-3-methyl-5-oxopiperazine-1-carboxylate
CID 135343107
tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate
CID 135343036
tert-butyl N-[3-[[(1S,2R)-2-cyanocyclopropanecarbonyl]amino]-6-(4-ethyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 140921329
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
cis-(1R,2R)-N-[8-chloro-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921484
N-[8-chloro-6-(4-cyano-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135343646
N-[8-chloro-7-iodo-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342352
cis-(1R,2R)-N-[8-chloro-7-cyano-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921661
N-[7-bromo-8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342853
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
cis-(1R,2R)-N-[8-amino-6-[2-(2-hydroxy-2-methylpropyl)phenyl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 157087111

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]carbamate (CID 135342432) is tert-butyl N-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]carbamate is CC(C)(C)OC(=O)Nc1cc(Cl)c2cnc(NC(=O)C3CC3C#N)cc2c1.
What is the InChIKey of tert-butyl N-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]carbamate?
The InChIKey is NOYYLPCBLLNOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3/c1-19(2,3)27-18(26)23-12-4-10-6-16(22-9-14(10)15(20)7-12)24-17(25)13-5-11(13)8-21/h4,6-7,9,11,13H,5H2,1-3H3,(H,23,26)(H,22,24,25).
What are the key properties of tert-butyl N-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]carbamate?
tert-butyl N-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]carbamate has a molecular weight of 386.84 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]carbamate is sourced from PubChem (CID 135342432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).