N-tert-butyl-5-[4-methyl-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-4-methyl-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine

C68H74BClN10O6S2 — CID 161466552

IUPACN-tert-butyl-5-[4-methyl-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-4-methyl-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine
SMILESCC(C)(C)NS(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.Cc1c(-c2cncc(S(=O)(=O)NC(C)(C)C)c2)nc(NCc2ccccn2)c2c(-c3ccccc3)cccc12.Cc1c(Cl)nc(NCc2ccccn2)c2c(-c3ccccc3)cccc12
InChIInChI=1S/C31H31N5O2S.C22H18ClN3.C15H25BN2O4S/c1-21-26-14-10-15-27(22-11-6-5-7-12-22)28(26)30(34-19-24-13-8-9-16-33-24)35-29(21)23-17-25(20-32-18-23)39(37,38)36-31(2,3)4;1-15-18-11-7-12-19(16-8-3-2-4-9-16)20(18)22(26-21(15)23)25-14-17-10-5-6-13-24-17;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/h5-18,20,36H,19H2,1-4H3,(H,34,35);2-13H,14H2,1H3,(H,25,26);8-10,18H,1-7H3
InChIKeyWCNADVMPDMENJN-UHFFFAOYSA-N
MW1237.80 g/mol
LogP13.68
Rot. Bonds14

About N-tert-butyl-5-[4-methyl-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-4-methyl-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine

N-tert-butyl-5-[4-methyl-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-4-methyl-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine (PubChem CID 161466552) has the molecular formula C68H74BClN10O6S2 and a molecular weight of 1237.80 g/mol. Its IUPAC name is N-tert-butyl-5-[4-methyl-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-4-methyl-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine.

Molecular Properties

Compound NameN-tert-butyl-5-[4-methyl-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-4-methyl-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine
PubChem CID161466552
Molecular FormulaC68H74BClN10O6S2
Molecular Weight1237.80 g/mol
Exact Mass1236.50
IUPAC NameN-tert-butyl-5-[4-methyl-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-4-methyl-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine
SMILESCC(C)(C)NS(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.Cc1c(-c2cncc(S(=O)(=O)NC(C)(C)C)c2)nc(NCc2ccccn2)c2c(-c3ccccc3)cccc12.Cc1c(Cl)nc(NCc2ccccn2)c2c(-c3ccccc3)cccc12
InChIInChI=1S/C31H31N5O2S.C22H18ClN3.C15H25BN2O4S/c1-21-26-14-10-15-27(22-11-6-5-7-12-22)28(26)30(34-19-24-13-8-9-16-33-24)35-29(21)23-17-25(20-32-18-23)39(37,38)36-31(2,3)4;1-15-18-11-7-12-19(16-8-3-2-4-9-16)20(18)22(26-21(15)23)25-14-17-10-5-6-13-24-17;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/h5-18,20,36H,19H2,1-4H3,(H,34,35);2-13H,14H2,1H3,(H,25,26);8-10,18H,1-7H3
InChIKeyWCNADVMPDMENJN-UHFFFAOYSA-N
XLogP13.68
TPSA212.20 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001237.80
LogP ≤ 513.68
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-[4-methyl-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-4-methyl-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[4-Methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide
CID 86296856
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
2-Butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide
CID 90425097
N-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide
CID 90425098

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[4-methyl-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-4-methyl-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine?
The IUPAC name of N-tert-butyl-5-[4-methyl-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-4-methyl-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine (CID 161466552) is N-tert-butyl-5-[4-methyl-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-4-methyl-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine.
What is the SMILES notation for N-tert-butyl-5-[4-methyl-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-4-methyl-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine?
The canonical SMILES for N-tert-butyl-5-[4-methyl-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-4-methyl-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine is CC(C)(C)NS(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.Cc1c(-c2cncc(S(=O)(=O)NC(C)(C)C)c2)nc(NCc2ccccn2)c2c(-c3ccccc3)cccc12.Cc1c(Cl)nc(NCc2ccccn2)c2c(-c3ccccc3)cccc12.
What is the InChIKey of N-tert-butyl-5-[4-methyl-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-4-methyl-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine?
The InChIKey is WCNADVMPDMENJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O2S.C22H18ClN3.C15H25BN2O4S/c1-21-26-14-10-15-27(22-11-6-5-7-12-22)28(26)30(34-19-24-13-8-9-16-33-24)35-29(21)23-17-25(20-32-18-23)39(37,38)36-31(2,3)4;1-15-18-11-7-12-19(16-8-3-2-4-9-16)20(18)22(26-21(15)23)25-14-17-10-5-6-13-24-17;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/h5-18,20,36H,19H2,1-4H3,(H,34,35);2-13H,14H2,1H3,(H,25,26);8-10,18H,1-7H3.
What are the key properties of N-tert-butyl-5-[4-methyl-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-4-methyl-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine?
N-tert-butyl-5-[4-methyl-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-4-methyl-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine has a molecular weight of 1237.80 g/mol, XLogP of 13.68, 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-[4-methyl-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-4-methyl-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine is sourced from PubChem (CID 161466552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).