tert-butyl N-[3-amino-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate

C25H31N5O4 — CID 155478479

IUPACtert-butyl N-[3-amino-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate
SMILESCc1c(NC(=O)OC(C)(C)C)cncc1-c1cc(NC(=O)OC(C)(C)C)c2cnc(N)cc2c1
InChIInChI=1S/C25H31N5O4/c1-14-17(11-27-13-20(14)30-23(32)34-25(5,6)7)15-8-16-10-21(26)28-12-18(16)19(9-15)29-22(31)33-24(2,3)4/h8-13H,1-7H3,(H2,26,28)(H,29,31)(H,30,32)
InChIKeyROAGQDUDBPXAEM-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.88
Rot. Bonds3

About tert-butyl N-[3-amino-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate

tert-butyl N-[3-amino-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate (PubChem CID 155478479) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is tert-butyl N-[3-amino-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-amino-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate
PubChem CID155478479
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Nametert-butyl N-[3-amino-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate
SMILESCc1c(NC(=O)OC(C)(C)C)cncc1-c1cc(NC(=O)OC(C)(C)C)c2cnc(N)cc2c1
InChIInChI=1S/C25H31N5O4/c1-14-17(11-27-13-20(14)30-23(32)34-25(5,6)7)15-8-16-10-21(26)28-12-18(16)19(9-15)29-22(31)33-24(2,3)4/h8-13H,1-7H3,(H2,26,28)(H,29,31)(H,30,32)
InChIKeyROAGQDUDBPXAEM-UHFFFAOYSA-N
XLogP5.88
TPSA128.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-amino-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

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-[1-[5-(3-amino-8-chloroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-2-methylpropan-2-yl]oxycarbonylcarbamate
CID 162786016
tert-butyl N-(5-amino-4-methyl-3-pyridinyl)carbamate
CID 133060985
2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoacetic acid
CID 155478823
4-[3-(cyclopropanecarbonylamino)-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid
CID 135342974
tert-butyl N-(4-aminopyrimidin-5-yl)carbamate
CID 45092116
tert-butyl N-[3-[[2-methyl-3-(methylsulfonylmethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 135342528
tert-butyl N-[3-[[(1S,2S)-2-(isocyanomethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 140921338
tert-butyl N-[3-[[(1S,2R)-2-cyanocyclopropanecarbonyl]amino]-6-(4-ethyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 140921329
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
tert-butyl N-[5-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-4-methyl-3-pyridinyl]-N-methylcarbamate
CID 146463818
tert-butyl N-(6-amino-2-methyl-3-pyridinyl)carbamate
CID 82342800

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-amino-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate?
The IUPAC name of tert-butyl N-[3-amino-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate (CID 155478479) is tert-butyl N-[3-amino-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-amino-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-amino-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate is Cc1c(NC(=O)OC(C)(C)C)cncc1-c1cc(NC(=O)OC(C)(C)C)c2cnc(N)cc2c1.
What is the InChIKey of tert-butyl N-[3-amino-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate?
The InChIKey is ROAGQDUDBPXAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-14-17(11-27-13-20(14)30-23(32)34-25(5,6)7)15-8-16-10-21(26)28-12-18(16)19(9-15)29-22(31)33-24(2,3)4/h8-13H,1-7H3,(H2,26,28)(H,29,31)(H,30,32).
What are the key properties of tert-butyl N-[3-amino-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate?
tert-butyl N-[3-amino-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate has a molecular weight of 465.55 g/mol, XLogP of 5.88, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-amino-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate is sourced from PubChem (CID 155478479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).