tert-butyl N-(6-aminoisoquinolin-1-yl)carbamate;tert-butyl N-(6-nitroisoquinolin-1-yl)carbamate;6-nitroisoquinolin-1-amine

C37H39N9O8 — CID 159542032

IUPACtert-butyl N-(6-aminoisoquinolin-1-yl)carbamate;tert-butyl N-(6-nitroisoquinolin-1-yl)carbamate;6-nitroisoquinolin-1-amine
SMILESCC(C)(C)OC(=O)Nc1nccc2cc(N)ccc12.CC(C)(C)OC(=O)Nc1nccc2cc([N+](=O)[O-])ccc12.Nc1nccc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C14H15N3O4.C14H17N3O2.C9H7N3O2/c1-14(2,3)21-13(18)16-12-11-5-4-10(17(19)20)8-9(11)6-7-15-12;1-14(2,3)19-13(18)17-12-11-5-4-10(15)8-9(11)6-7-16-12;10-9-8-2-1-7(12(13)14)5-6(8)3-4-11-9/h4-8H,1-3H3,(H,15,16,18);4-8H,15H2,1-3H3,(H,16,17,18);1-5H,(H2,10,11)
InChIKeyMEIKNXYDNLCSGL-UHFFFAOYSA-N
MW737.77 g/mol
LogP8.38
Rot. Bonds4

About tert-butyl N-(6-aminoisoquinolin-1-yl)carbamate;tert-butyl N-(6-nitroisoquinolin-1-yl)carbamate;6-nitroisoquinolin-1-amine

tert-butyl N-(6-aminoisoquinolin-1-yl)carbamate;tert-butyl N-(6-nitroisoquinolin-1-yl)carbamate;6-nitroisoquinolin-1-amine (PubChem CID 159542032) has the molecular formula C37H39N9O8 and a molecular weight of 737.77 g/mol. Its IUPAC name is tert-butyl N-(6-aminoisoquinolin-1-yl)carbamate;tert-butyl N-(6-nitroisoquinolin-1-yl)carbamate;6-nitroisoquinolin-1-amine.

Molecular Properties

Compound Nametert-butyl N-(6-aminoisoquinolin-1-yl)carbamate;tert-butyl N-(6-nitroisoquinolin-1-yl)carbamate;6-nitroisoquinolin-1-amine
PubChem CID159542032
Molecular FormulaC37H39N9O8
Molecular Weight737.77 g/mol
Exact Mass737.29
IUPAC Nametert-butyl N-(6-aminoisoquinolin-1-yl)carbamate;tert-butyl N-(6-nitroisoquinolin-1-yl)carbamate;6-nitroisoquinolin-1-amine
SMILESCC(C)(C)OC(=O)Nc1nccc2cc(N)ccc12.CC(C)(C)OC(=O)Nc1nccc2cc([N+](=O)[O-])ccc12.Nc1nccc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C14H15N3O4.C14H17N3O2.C9H7N3O2/c1-14(2,3)21-13(18)16-12-11-5-4-10(17(19)20)8-9(11)6-7-15-12;1-14(2,3)19-13(18)17-12-11-5-4-10(15)8-9(11)6-7-16-12;10-9-8-2-1-7(12(13)14)5-6(8)3-4-11-9/h4-8H,1-3H3,(H,15,16,18);4-8H,15H2,1-3H3,(H,16,17,18);1-5H,(H2,10,11)
InChIKeyMEIKNXYDNLCSGL-UHFFFAOYSA-N
XLogP8.38
TPSA253.65 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.77
LogP ≤ 58.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(6-nitro-1,2-benzoxazol-3-yl)carbamate
CID 155691162
tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate
CID 142471422
2-[(6-nitroisoquinolin-1-yl)amino]acetic acid
CID 82571164
tert-butyl N-(3-amino-5-nitrophenyl)carbamate
CID 118491345
tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;3-methyl-5-nitropyridin-2-amine
CID 161489712
tert-butyl N-(3,5-diaminophenyl)carbamate;3,5-dinitroaniline
CID 161033777
tert-butyl N-[4-(4-nitroanilino)-2-pyridinyl]carbamate
CID 157043927
tert-butyl N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate
CID 59853072
3-methoxy-N-(6-nitroisoquinolin-1-yl)oxolane-3-carboxamide
CID 167809125
tert-butyl N-(4-chloro-3-methoxy-2-pyridinyl)carbamate
CID 138106122
tert-butyl 2-amino-3-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 91504380
[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]carbamic acid
CID 66917604

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-aminoisoquinolin-1-yl)carbamate;tert-butyl N-(6-nitroisoquinolin-1-yl)carbamate;6-nitroisoquinolin-1-amine?
The IUPAC name of tert-butyl N-(6-aminoisoquinolin-1-yl)carbamate;tert-butyl N-(6-nitroisoquinolin-1-yl)carbamate;6-nitroisoquinolin-1-amine (CID 159542032) is tert-butyl N-(6-aminoisoquinolin-1-yl)carbamate;tert-butyl N-(6-nitroisoquinolin-1-yl)carbamate;6-nitroisoquinolin-1-amine.
What is the SMILES notation for tert-butyl N-(6-aminoisoquinolin-1-yl)carbamate;tert-butyl N-(6-nitroisoquinolin-1-yl)carbamate;6-nitroisoquinolin-1-amine?
The canonical SMILES for tert-butyl N-(6-aminoisoquinolin-1-yl)carbamate;tert-butyl N-(6-nitroisoquinolin-1-yl)carbamate;6-nitroisoquinolin-1-amine is CC(C)(C)OC(=O)Nc1nccc2cc(N)ccc12.CC(C)(C)OC(=O)Nc1nccc2cc([N+](=O)[O-])ccc12.Nc1nccc2cc([N+](=O)[O-])ccc12.
What is the InChIKey of tert-butyl N-(6-aminoisoquinolin-1-yl)carbamate;tert-butyl N-(6-nitroisoquinolin-1-yl)carbamate;6-nitroisoquinolin-1-amine?
The InChIKey is MEIKNXYDNLCSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4.C14H17N3O2.C9H7N3O2/c1-14(2,3)21-13(18)16-12-11-5-4-10(17(19)20)8-9(11)6-7-15-12;1-14(2,3)19-13(18)17-12-11-5-4-10(15)8-9(11)6-7-16-12;10-9-8-2-1-7(12(13)14)5-6(8)3-4-11-9/h4-8H,1-3H3,(H,15,16,18);4-8H,15H2,1-3H3,(H,16,17,18);1-5H,(H2,10,11).
What are the key properties of tert-butyl N-(6-aminoisoquinolin-1-yl)carbamate;tert-butyl N-(6-nitroisoquinolin-1-yl)carbamate;6-nitroisoquinolin-1-amine?
tert-butyl N-(6-aminoisoquinolin-1-yl)carbamate;tert-butyl N-(6-nitroisoquinolin-1-yl)carbamate;6-nitroisoquinolin-1-amine has a molecular weight of 737.77 g/mol, XLogP of 8.38, 4 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-aminoisoquinolin-1-yl)carbamate;tert-butyl N-(6-nitroisoquinolin-1-yl)carbamate;6-nitroisoquinolin-1-amine is sourced from PubChem (CID 159542032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).