tert-butyl N-[1-[5-(3-amino-8-chloroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-2-methylpropan-2-yl]oxycarbonylcarbamate

C25H29ClN4O4 — CID 162786016

IUPACtert-butyl N-[1-[5-(3-amino-8-chloroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-2-methylpropan-2-yl]oxycarbonylcarbamate
SMILESCc1c(CC(C)(C)OC(=O)NC(=O)OC(C)(C)C)cncc1-c1cc(Cl)c2cnc(N)cc2c1
InChIInChI=1S/C25H29ClN4O4/c1-14-17(10-25(5,6)34-23(32)30-22(31)33-24(2,3)4)11-28-12-18(14)15-7-16-9-21(27)29-13-19(16)20(26)8-15/h7-9,11-13H,10H2,1-6H3,(H2,27,29)(H,30,31,32)
InChIKeyPFXFFXJJDVZNNM-UHFFFAOYSA-N
MW484.98 g/mol
LogP5.82
Rot. Bonds4

About tert-butyl N-[1-[5-(3-amino-8-chloroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-2-methylpropan-2-yl]oxycarbonylcarbamate

tert-butyl N-[1-[5-(3-amino-8-chloroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-2-methylpropan-2-yl]oxycarbonylcarbamate (PubChem CID 162786016) has the molecular formula C25H29ClN4O4 and a molecular weight of 484.98 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(3-amino-8-chloroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-2-methylpropan-2-yl]oxycarbonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-(3-amino-8-chloroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-2-methylpropan-2-yl]oxycarbonylcarbamate
PubChem CID162786016
Molecular FormulaC25H29ClN4O4
Molecular Weight484.98 g/mol
Exact Mass484.19
IUPAC Nametert-butyl N-[1-[5-(3-amino-8-chloroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-2-methylpropan-2-yl]oxycarbonylcarbamate
SMILESCc1c(CC(C)(C)OC(=O)NC(=O)OC(C)(C)C)cncc1-c1cc(Cl)c2cnc(N)cc2c1
InChIInChI=1S/C25H29ClN4O4/c1-14-17(10-25(5,6)34-23(32)30-22(31)33-24(2,3)4)11-28-12-18(14)15-7-16-9-21(27)29-13-19(16)20(26)8-15/h7-9,11-13H,10H2,1-6H3,(H2,27,29)(H,30,31,32)
InChIKeyPFXFFXJJDVZNNM-UHFFFAOYSA-N
XLogP5.82
TPSA116.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.98
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[5-(3-amino-8-chloroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-2-methylpropan-2-yl]oxycarbonylcarbamate with MolForge

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Related Compounds

tert-butyl N-[3-amino-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate
CID 155478479
tert-butyl N-[5-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-N-methylcarbamate
CID 146463818
tert-butyl 4-[8-chloro-3-(cyclopropanecarbonylamino)isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate
CID 135342514
tert-butyl N-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]carbamate
CID 101043683
6-(4-ethyl-3-pyridinyl)-8-methylisoquinolin-3-amine
CID 142447924
tert-butyl N-[4-(4-amino-2-methylphenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate
CID 166477048
tert-butyl 7-[3-amino-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 146463274
8-chloro-6-(5-cyclopropylpyridazin-4-yl)isoquinolin-3-amine
CID 135342888
2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoacetic acid
CID 155478823
tert-butyl N-[8-(3-aminophenyl)-6-(2-chlorophenyl)quinazolin-2-yl]carbamate
CID 134276267
tert-butyl N-(5-amino-3-chloro-2-methylphenyl)carbamate
CID 172602283
tert-butyl 2-(6-amino-4-ethyl-3-pyridinyl)acetate
CID 131734298

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-(3-amino-8-chloroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-2-methylpropan-2-yl]oxycarbonylcarbamate?
The IUPAC name of tert-butyl N-[1-[5-(3-amino-8-chloroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-2-methylpropan-2-yl]oxycarbonylcarbamate (CID 162786016) is tert-butyl N-[1-[5-(3-amino-8-chloroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-2-methylpropan-2-yl]oxycarbonylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[5-(3-amino-8-chloroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-2-methylpropan-2-yl]oxycarbonylcarbamate?
The canonical SMILES for tert-butyl N-[1-[5-(3-amino-8-chloroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-2-methylpropan-2-yl]oxycarbonylcarbamate is Cc1c(CC(C)(C)OC(=O)NC(=O)OC(C)(C)C)cncc1-c1cc(Cl)c2cnc(N)cc2c1.
What is the InChIKey of tert-butyl N-[1-[5-(3-amino-8-chloroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-2-methylpropan-2-yl]oxycarbonylcarbamate?
The InChIKey is PFXFFXJJDVZNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O4/c1-14-17(10-25(5,6)34-23(32)30-22(31)33-24(2,3)4)11-28-12-18(14)15-7-16-9-21(27)29-13-19(16)20(26)8-15/h7-9,11-13H,10H2,1-6H3,(H2,27,29)(H,30,31,32).
What are the key properties of tert-butyl N-[1-[5-(3-amino-8-chloroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-2-methylpropan-2-yl]oxycarbonylcarbamate?
tert-butyl N-[1-[5-(3-amino-8-chloroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-2-methylpropan-2-yl]oxycarbonylcarbamate has a molecular weight of 484.98 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-(3-amino-8-chloroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-2-methylpropan-2-yl]oxycarbonylcarbamate is sourced from PubChem (CID 162786016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).