N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine

C66H70BClN10O6S2 — CID 158532085

IUPACN-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2cc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)c1.CC(C)(C)NS(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.Clc1cc2cccc(-c3ccccc3)c2c(NCc2ccccn2)n1
InChIInChI=1S/C30H29N5O2S.C21H16ClN3.C15H25BN2O4S/c1-30(2,3)35-38(36,37)25-16-23(18-31-20-25)27-17-22-12-9-14-26(21-10-5-4-6-11-21)28(22)29(34-27)33-19-24-13-7-8-15-32-24;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;1-13(2,3)18-23(19,20)12-8-11(9-17-10-12)16-21-14(4,5)15(6,7)22-16/h4-18,20,35H,19H2,1-3H3,(H,33,34);1-13H,14H2,(H,24,25);8-10,18H,1-7H3
InChIKeyHNMONZRXAPBAIV-UHFFFAOYSA-N
MW1209.75 g/mol
LogP13.07
Rot. Bonds14

About N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine

N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine (PubChem CID 158532085) has the molecular formula C66H70BClN10O6S2 and a molecular weight of 1209.75 g/mol. Its IUPAC name is N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine.

Molecular Properties

Compound NameN-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine
PubChem CID158532085
Molecular FormulaC66H70BClN10O6S2
Molecular Weight1209.75 g/mol
Exact Mass1208.47
IUPAC NameN-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2cc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)c1.CC(C)(C)NS(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.Clc1cc2cccc(-c3ccccc3)c2c(NCc2ccccn2)n1
InChIInChI=1S/C30H29N5O2S.C21H16ClN3.C15H25BN2O4S/c1-30(2,3)35-38(36,37)25-16-23(18-31-20-25)27-17-22-12-9-14-26(21-10-5-4-6-11-21)28(22)29(34-27)33-19-24-13-7-8-15-32-24;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;1-13(2,3)18-23(19,20)12-8-11(9-17-10-12)16-21-14(4,5)15(6,7)22-16/h4-18,20,35H,19H2,1-3H3,(H,33,34);1-13H,14H2,(H,24,25);8-10,18H,1-7H3
InChIKeyHNMONZRXAPBAIV-UHFFFAOYSA-N
XLogP13.07
TPSA212.20 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001209.75
LogP ≤ 513.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine with MolForge

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Related Compounds

[2-[6-amino-3-(trifluoromethyl)-2-pyridinyl]phenyl]boronic acid;6-chloro-5-(trifluoromethyl)pyridin-2-amine;6-fluoropyridine-2-sulfonyl chloride;6-fluoro-N-[6-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;6-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-2-amine;4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane;2-(trifluoromethyl)pyrimidine
CID 165102989
5-[3-Chloro-1-[(2-methyl-1-pyridin-2-ylpropyl)amino]-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide
CID 86296665
3-[3-Chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]benzenesulfonamide
CID 86296667
5-[3-Chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide
CID 86297053
N-(tert-butyl)-5-(8-phenyl-1-((pyridin-2-ylmethyl)amino)isoquinolin-3-yl)pyridine-3-sulfonamide
CID 90423673
2-Butyl-5-[3-chloro-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide
CID 90423769
N-(tert-butyl)-5-(8-phenyl-1-((pyridin-2-ylmethyl)amino)isoquinolin-4-yl)pyridine-3-sulfonamide
CID 90424541
N-tert-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide
CID 90424646
N-[[5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]-3-pyridinyl]sulfonyl]-3,3-dimethylbutanamide
CID 90424888
N-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide
CID 90425098
N-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide
CID 90425214
N-(tert-butyl)-5-(3-chloro-8-phenyl-1-((pyridin-2-ylmethyl)amino)isoquinolin-4-yl)pyridine-3-sulfonamide
CID 90425276

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine?
The IUPAC name of N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine (CID 158532085) is N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine.
What is the SMILES notation for N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine?
The canonical SMILES for N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine is CC(C)(C)NS(=O)(=O)c1cncc(-c2cc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)c1.CC(C)(C)NS(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.Clc1cc2cccc(-c3ccccc3)c2c(NCc2ccccn2)n1.
What is the InChIKey of N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine?
The InChIKey is HNMONZRXAPBAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2S.C21H16ClN3.C15H25BN2O4S/c1-30(2,3)35-38(36,37)25-16-23(18-31-20-25)27-17-22-12-9-14-26(21-10-5-4-6-11-21)28(22)29(34-27)33-19-24-13-7-8-15-32-24;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;1-13(2,3)18-23(19,20)12-8-11(9-17-10-12)16-21-14(4,5)15(6,7)22-16/h4-18,20,35H,19H2,1-3H3,(H,33,34);1-13H,14H2,(H,24,25);8-10,18H,1-7H3.
What are the key properties of N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine?
N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine has a molecular weight of 1209.75 g/mol, XLogP of 13.07, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine is sourced from PubChem (CID 158532085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).