5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide

C27H23N5O2S — CID 86296856

IUPAC5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide
SMILESCc1c(-c2cncc(S(N)(=O)=O)c2)nc(NCc2ccccn2)c2c(-c3ccccc3)cccc12
InChIInChI=1S/C27H23N5O2S/c1-18-23-11-7-12-24(19-8-3-2-4-9-19)25(23)27(31-16-21-10-5-6-13-30-21)32-26(18)20-14-22(17-29-15-20)35(28,33)34/h2-15,17H,16H2,1H3,(H,31,32)(H2,28,33,34)
InChIKeyUJPMCVPVZLWHNH-UHFFFAOYSA-N
MW481.58 g/mol
LogP4.93
Rot. Bonds6

About 5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide

5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide (PubChem CID 86296856) has the molecular formula C27H23N5O2S and a molecular weight of 481.58 g/mol. Its IUPAC name is 5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide
PubChem CID86296856
Molecular FormulaC27H23N5O2S
Molecular Weight481.58 g/mol
Exact Mass481.16
IUPAC Name5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide
SMILESCc1c(-c2cncc(S(N)(=O)=O)c2)nc(NCc2ccccn2)c2c(-c3ccccc3)cccc12
InChIInChI=1S/C27H23N5O2S/c1-18-23-11-7-12-24(19-8-3-2-4-9-19)25(23)27(31-16-21-10-5-6-13-30-21)32-26(18)20-14-22(17-29-15-20)35(28,33)34/h2-15,17H,16H2,1H3,(H,31,32)(H2,28,33,34)
InChIKeyUJPMCVPVZLWHNH-UHFFFAOYSA-N
XLogP4.93
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide?
The IUPAC name of 5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide (CID 86296856) is 5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide?
The canonical SMILES for 5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide is Cc1c(-c2cncc(S(N)(=O)=O)c2)nc(NCc2ccccn2)c2c(-c3ccccc3)cccc12.
What is the InChIKey of 5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide?
The InChIKey is UJPMCVPVZLWHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2S/c1-18-23-11-7-12-24(19-8-3-2-4-9-19)25(23)27(31-16-21-10-5-6-13-30-21)32-26(18)20-14-22(17-29-15-20)35(28,33)34/h2-15,17H,16H2,1H3,(H,31,32)(H2,28,33,34).
What are the key properties of 5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide?
5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide has a molecular weight of 481.58 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 86296856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).