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

C22H26ClN5O3 — CID 135343632

IUPACtert-butyl N-[2-[[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]amino]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)Nc1cc(Cl)c2cnc(NC(=O)C3CC3C#N)cc2c1
InChIInChI=1S/C22H26ClN5O3/c1-12(10-26-21(30)31-22(2,3)4)27-15-5-13-7-19(25-11-17(13)18(23)8-15)28-20(29)16-6-14(16)9-24/h5,7-8,11-12,14,16,27H,6,10H2,1-4H3,(H,26,30)(H,25,28,29)
InChIKeyIICUXHUBCWXDPG-UHFFFAOYSA-N
MW443.94 g/mol
LogP4.31
Rot. Bonds6

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

tert-butyl N-[2-[[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]amino]propyl]carbamate (PubChem CID 135343632) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is tert-butyl N-[2-[[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]amino]propyl]carbamate
PubChem CID135343632
Molecular FormulaC22H26ClN5O3
Molecular Weight443.94 g/mol
Exact Mass443.17
IUPAC Nametert-butyl N-[2-[[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]amino]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)Nc1cc(Cl)c2cnc(NC(=O)C3CC3C#N)cc2c1
InChIInChI=1S/C22H26ClN5O3/c1-12(10-26-21(30)31-22(2,3)4)27-15-5-13-7-19(25-11-17(13)18(23)8-15)28-20(29)16-6-14(16)9-24/h5,7-8,11-12,14,16,27H,6,10H2,1-4H3,(H,26,30)(H,25,28,29)
InChIKeyIICUXHUBCWXDPG-UHFFFAOYSA-N
XLogP4.31
TPSA116.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl N-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]carbamate
CID 135342432
tert-butyl 4-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]-3-methyl-5-oxopiperazine-1-carboxylate
CID 135343107
tert-butyl N-[3-[[(1S,2R)-2-cyanocyclopropanecarbonyl]amino]-6-(4-ethyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 140921329
tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate
CID 135343036
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
cis-(1R,2R)-N-[8-amino-6-[2-(2-hydroxy-2-methylpropyl)phenyl]-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 157087111
N-[8-amino-6-(4-propan-2-yl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135344416
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
(2S)-N-[8-amino-6-(5-propan-2-yl-1H-pyrazol-4-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 139468746
N-[7-bromo-8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342853

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]amino]propyl]carbamate (CID 135343632) is tert-butyl N-[2-[[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]amino]propyl]carbamate is CC(CNC(=O)OC(C)(C)C)Nc1cc(Cl)c2cnc(NC(=O)C3CC3C#N)cc2c1.
What is the InChIKey of tert-butyl N-[2-[[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]amino]propyl]carbamate?
The InChIKey is IICUXHUBCWXDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c1-12(10-26-21(30)31-22(2,3)4)27-15-5-13-7-19(25-11-17(13)18(23)8-15)28-20(29)16-6-14(16)9-24/h5,7-8,11-12,14,16,27H,6,10H2,1-4H3,(H,26,30)(H,25,28,29).
What are the key properties of tert-butyl N-[2-[[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]amino]propyl]carbamate?
tert-butyl N-[2-[[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]amino]propyl]carbamate has a molecular weight of 443.94 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]amino]propyl]carbamate is sourced from PubChem (CID 135343632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).