3-(5-amino-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-[5-(methylsulfonylmethyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine

C86H78BClN14O4S — CID 162233653

IUPAC3-(5-amino-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-[5-(methylsulfonylmethyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
SMILESCC1(C)OB(c2cncc(N)c2)OC1(C)C.CS(=O)(=O)Cc1cncc(-c2cc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)c1.Clc1cc2cccc(-c3ccccc3)c2c(NCc2ccccn2)n1.Nc1cncc(-c2cc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)c1
InChIInChI=1S/C28H24N4O2S.C26H21N5.C21H16ClN3.C11H17BN2O2/c1-35(33,34)19-20-14-23(17-29-16-20)26-15-22-10-7-12-25(21-8-3-2-4-9-21)27(22)28(32-26)31-18-24-11-5-6-13-30-24;27-21-13-20(15-28-16-21)24-14-19-9-6-11-23(18-7-2-1-3-8-18)25(19)26(31-24)30-17-22-10-4-5-12-29-22;22-19-13-16-9-6-11-18(15-7-2-1-3-8-15)20(16)21(25-19)24-14-17-10-4-5-12-23-17;1-10(2)11(3,4)16-12(15-10)8-5-9(13)7-14-6-8/h2-17H,18-19H2,1H3,(H,31,32);1-16H,17,27H2,(H,30,31);1-13H,14H2,(H,24,25);5-7H,13H2,1-4H3
InChIKeyZVTVAJSWZOZSIS-UHFFFAOYSA-N
MW1450.00 g/mol
LogP17.59
Rot. Bonds17

About 3-(5-amino-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-[5-(methylsulfonylmethyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine

3-(5-amino-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-[5-(methylsulfonylmethyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine (PubChem CID 162233653) has the molecular formula C86H78BClN14O4S and a molecular weight of 1450.00 g/mol. Its IUPAC name is 3-(5-amino-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-[5-(methylsulfonylmethyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine.

Molecular Properties

Compound Name3-(5-amino-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-[5-(methylsulfonylmethyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
PubChem CID162233653
Molecular FormulaC86H78BClN14O4S
Molecular Weight1450.00 g/mol
Exact Mass1448.58
IUPAC Name3-(5-amino-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-[5-(methylsulfonylmethyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
SMILESCC1(C)OB(c2cncc(N)c2)OC1(C)C.CS(=O)(=O)Cc1cncc(-c2cc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)c1.Clc1cc2cccc(-c3ccccc3)c2c(NCc2ccccn2)n1.Nc1cncc(-c2cc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)c1
InChIInChI=1S/C28H24N4O2S.C26H21N5.C21H16ClN3.C11H17BN2O2/c1-35(33,34)19-20-14-23(17-29-16-20)26-15-22-10-7-12-25(21-8-3-2-4-9-21)27(22)28(32-26)31-18-24-11-5-6-13-30-24;27-21-13-20(15-28-16-21)24-14-19-9-6-11-23(18-7-2-1-3-8-18)25(19)26(31-24)30-17-22-10-4-5-12-29-22;22-19-13-16-9-6-11-18(15-7-2-1-3-8-15)20(16)21(25-19)24-14-17-10-4-5-12-23-17;1-10(2)11(3,4)16-12(15-10)8-5-9(13)7-14-6-8/h2-17H,18-19H2,1H3,(H,31,32);1-16H,17,27H2,(H,30,31);1-13H,14H2,(H,24,25);5-7H,13H2,1-4H3
InChIKeyZVTVAJSWZOZSIS-UHFFFAOYSA-N
XLogP17.59
TPSA256.74 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001450.00
LogP ≤ 517.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-(5-amino-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-[5-(methylsulfonylmethyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-[5-(methylsulfonylmethyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine?
The IUPAC name of 3-(5-amino-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-[5-(methylsulfonylmethyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine (CID 162233653) is 3-(5-amino-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-[5-(methylsulfonylmethyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine.
What is the SMILES notation for 3-(5-amino-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-[5-(methylsulfonylmethyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine?
The canonical SMILES for 3-(5-amino-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-[5-(methylsulfonylmethyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine is CC1(C)OB(c2cncc(N)c2)OC1(C)C.CS(=O)(=O)Cc1cncc(-c2cc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)c1.Clc1cc2cccc(-c3ccccc3)c2c(NCc2ccccn2)n1.Nc1cncc(-c2cc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)c1.
What is the InChIKey of 3-(5-amino-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-[5-(methylsulfonylmethyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine?
The InChIKey is ZVTVAJSWZOZSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2S.C26H21N5.C21H16ClN3.C11H17BN2O2/c1-35(33,34)19-20-14-23(17-29-16-20)26-15-22-10-7-12-25(21-8-3-2-4-9-21)27(22)28(32-26)31-18-24-11-5-6-13-30-24;27-21-13-20(15-28-16-21)24-14-19-9-6-11-23(18-7-2-1-3-8-18)25(19)26(31-24)30-17-22-10-4-5-12-29-22;22-19-13-16-9-6-11-18(15-7-2-1-3-8-15)20(16)21(25-19)24-14-17-10-4-5-12-23-17;1-10(2)11(3,4)16-12(15-10)8-5-9(13)7-14-6-8/h2-17H,18-19H2,1H3,(H,31,32);1-16H,17,27H2,(H,30,31);1-13H,14H2,(H,24,25);5-7H,13H2,1-4H3.
What are the key properties of 3-(5-amino-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-[5-(methylsulfonylmethyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine?
3-(5-amino-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-[5-(methylsulfonylmethyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine has a molecular weight of 1450.00 g/mol, XLogP of 17.59, 17 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-[5-(methylsulfonylmethyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine is sourced from PubChem (CID 162233653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).