potassium;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-nitro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate;fluorine-18(1-);6-fluoro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-amine

C42H38F2KN9O6 — CID 159745990

IUPACpotassium;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-nitro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate;fluorine-18(1-);6-fluoro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-amine
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1c([N+](=O)[O-])ccc2cnc(-n3ccc4ccncc43)cc12.Nc1c(F)ccc2cnc(-n3ccc4ccncc43)cc12.[18F-].[K+]
InChIInChI=1S/C26H27N5O6.C16H11FN4.FH.K/c1-25(2,3)36-23(32)30(24(33)37-26(4,5)6)22-18-13-21(28-14-17(18)7-8-19(22)31(34)35)29-12-10-16-9-11-27-15-20(16)29;17-13-2-1-11-8-20-15(7-12(11)16(13)18)21-6-4-10-3-5-19-9-14(10)21;;/h7-15H,1-6H3;1-9H,18H2;1H;/q;;;+1/p-1/i;;1-1;
InChIKeyNDAZJVSHNDLTHZ-BONFMOKGSA-M
MW840.92 g/mol
LogP3.46
Rot. Bonds4

About potassium;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-nitro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate;fluorine-18(1-);6-fluoro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-amine

potassium;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-nitro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate;fluorine-18(1-);6-fluoro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-amine (PubChem CID 159745990) has the molecular formula C42H38F2KN9O6 and a molecular weight of 840.92 g/mol. Its IUPAC name is potassium;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-nitro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate;fluorine-18(1-);6-fluoro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-amine.

Molecular Properties

Compound Namepotassium;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-nitro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate;fluorine-18(1-);6-fluoro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-amine
PubChem CID159745990
Molecular FormulaC42H38F2KN9O6
Molecular Weight840.92 g/mol
Exact Mass840.26
IUPAC Namepotassium;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-nitro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate;fluorine-18(1-);6-fluoro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-amine
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1c([N+](=O)[O-])ccc2cnc(-n3ccc4ccncc43)cc12.Nc1c(F)ccc2cnc(-n3ccc4ccncc43)cc12.[18F-].[K+]
InChIInChI=1S/C26H27N5O6.C16H11FN4.FH.K/c1-25(2,3)36-23(32)30(24(33)37-26(4,5)6)22-18-13-21(28-14-17(18)7-8-19(22)31(34)35)29-12-10-16-9-11-27-15-20(16)29;17-13-2-1-11-8-20-15(7-12(11)16(13)18)21-6-4-10-3-5-19-9-14(10)21;;/h7-15H,1-6H3;1-9H,18H2;1H;/q;;;+1/p-1/i;;1-1;
InChIKeyNDAZJVSHNDLTHZ-BONFMOKGSA-M
XLogP3.46
TPSA186.42 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.92
LogP ≤ 53.46
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of potassium;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-nitro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate;fluorine-18(1-);6-fluoro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-amine?
The IUPAC name of potassium;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-nitro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate;fluorine-18(1-);6-fluoro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-amine (CID 159745990) is potassium;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-nitro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate;fluorine-18(1-);6-fluoro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-amine.
What is the SMILES notation for potassium;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-nitro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate;fluorine-18(1-);6-fluoro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-amine?
The canonical SMILES for potassium;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-nitro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate;fluorine-18(1-);6-fluoro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-amine is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1c([N+](=O)[O-])ccc2cnc(-n3ccc4ccncc43)cc12.Nc1c(F)ccc2cnc(-n3ccc4ccncc43)cc12.[18F-].[K+].
What is the InChIKey of potassium;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-nitro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate;fluorine-18(1-);6-fluoro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-amine?
The InChIKey is NDAZJVSHNDLTHZ-BONFMOKGSA-M. The full InChI is InChI=1S/C26H27N5O6.C16H11FN4.FH.K/c1-25(2,3)36-23(32)30(24(33)37-26(4,5)6)22-18-13-21(28-14-17(18)7-8-19(22)31(34)35)29-12-10-16-9-11-27-15-20(16)29;17-13-2-1-11-8-20-15(7-12(11)16(13)18)21-6-4-10-3-5-19-9-14(10)21;;/h7-15H,1-6H3;1-9H,18H2;1H;/q;;;+1/p-1/i;;1-1;.
What are the key properties of potassium;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-nitro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate;fluorine-18(1-);6-fluoro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-amine?
potassium;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-nitro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate;fluorine-18(1-);6-fluoro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-amine has a molecular weight of 840.92 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(6-nitro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-yl)carbamate;fluorine-18(1-);6-fluoro-3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-5-amine is sourced from PubChem (CID 159745990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).