5-[3-chloro-1-[(2-methyl-1-pyridin-2-ylpropyl)amino]-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide

C29H26ClN5O2S — CID 86296665

IUPAC5-[3-chloro-1-[(2-methyl-1-pyridin-2-ylpropyl)amino]-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide
SMILESCC(C)C(Nc1nc(Cl)c(-c2cncc(S(N)(=O)=O)c2)c2cccc(-c3ccccc3)c12)c1ccccn1
InChIInChI=1S/C29H26ClN5O2S/c1-18(2)27(24-13-6-7-14-33-24)34-29-26-22(19-9-4-3-5-10-19)11-8-12-23(26)25(28(30)35-29)20-15-21(17-32-16-20)38(31,36)37/h3-18,27H,1-2H3,(H,34,35)(H2,31,36,37)
InChIKeyBWNKOKWAIVVWND-UHFFFAOYSA-N
MW544.08 g/mol
LogP6.47
Rot. Bonds7

About 5-[3-chloro-1-[(2-methyl-1-pyridin-2-ylpropyl)amino]-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide

5-[3-chloro-1-[(2-methyl-1-pyridin-2-ylpropyl)amino]-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide (PubChem CID 86296665) has the molecular formula C29H26ClN5O2S and a molecular weight of 544.08 g/mol. Its IUPAC name is 5-[3-chloro-1-[(2-methyl-1-pyridin-2-ylpropyl)amino]-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[3-chloro-1-[(2-methyl-1-pyridin-2-ylpropyl)amino]-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide
PubChem CID86296665
Molecular FormulaC29H26ClN5O2S
Molecular Weight544.08 g/mol
Exact Mass543.15
IUPAC Name5-[3-chloro-1-[(2-methyl-1-pyridin-2-ylpropyl)amino]-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide
SMILESCC(C)C(Nc1nc(Cl)c(-c2cncc(S(N)(=O)=O)c2)c2cccc(-c3ccccc3)c12)c1ccccn1
InChIInChI=1S/C29H26ClN5O2S/c1-18(2)27(24-13-6-7-14-33-24)34-29-26-22(19-9-4-3-5-10-19)11-8-12-23(26)25(28(30)35-29)20-15-21(17-32-16-20)38(31,36)37/h3-18,27H,1-2H3,(H,34,35)(H2,31,36,37)
InChIKeyBWNKOKWAIVVWND-UHFFFAOYSA-N
XLogP6.47
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.08
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-1-[(2-methyl-1-pyridin-2-ylpropyl)amino]-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide?
The IUPAC name of 5-[3-chloro-1-[(2-methyl-1-pyridin-2-ylpropyl)amino]-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide (CID 86296665) is 5-[3-chloro-1-[(2-methyl-1-pyridin-2-ylpropyl)amino]-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-[3-chloro-1-[(2-methyl-1-pyridin-2-ylpropyl)amino]-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide?
The canonical SMILES for 5-[3-chloro-1-[(2-methyl-1-pyridin-2-ylpropyl)amino]-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide is CC(C)C(Nc1nc(Cl)c(-c2cncc(S(N)(=O)=O)c2)c2cccc(-c3ccccc3)c12)c1ccccn1.
What is the InChIKey of 5-[3-chloro-1-[(2-methyl-1-pyridin-2-ylpropyl)amino]-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide?
The InChIKey is BWNKOKWAIVVWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O2S/c1-18(2)27(24-13-6-7-14-33-24)34-29-26-22(19-9-4-3-5-10-19)11-8-12-23(26)25(28(30)35-29)20-15-21(17-32-16-20)38(31,36)37/h3-18,27H,1-2H3,(H,34,35)(H2,31,36,37).
What are the key properties of 5-[3-chloro-1-[(2-methyl-1-pyridin-2-ylpropyl)amino]-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide?
5-[3-chloro-1-[(2-methyl-1-pyridin-2-ylpropyl)amino]-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide has a molecular weight of 544.08 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-1-[(2-methyl-1-pyridin-2-ylpropyl)amino]-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 86296665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).