N-[[5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]-3-pyridinyl]sulfonyl]-3,3-dimethylbutanamide

C32H30ClN5O3S — CID 90424888

IUPACN-[[5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]-3-pyridinyl]sulfonyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NS(=O)(=O)c1cncc(-c2c(Cl)nc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1
InChIInChI=1S/C32H30ClN5O3S/c1-32(2,3)17-27(39)38-42(40,41)24-16-22(18-34-20-24)28-26-14-9-13-25(21-10-5-4-6-11-21)29(26)31(37-30(28)33)36-19-23-12-7-8-15-35-23/h4-16,18,20H,17,19H2,1-3H3,(H,36,37)(H,38,39)
InChIKeyPIJGQWSTXATTFH-UHFFFAOYSA-N
MW600.14 g/mol
LogP6.87
Rot. Bonds8

About N-[[5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]-3-pyridinyl]sulfonyl]-3,3-dimethylbutanamide

N-[[5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]-3-pyridinyl]sulfonyl]-3,3-dimethylbutanamide (PubChem CID 90424888) has the molecular formula C32H30ClN5O3S and a molecular weight of 600.14 g/mol. Its IUPAC name is N-[[5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]-3-pyridinyl]sulfonyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[[5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]-3-pyridinyl]sulfonyl]-3,3-dimethylbutanamide
PubChem CID90424888
Molecular FormulaC32H30ClN5O3S
Molecular Weight600.14 g/mol
Exact Mass599.18
IUPAC NameN-[[5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]-3-pyridinyl]sulfonyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NS(=O)(=O)c1cncc(-c2c(Cl)nc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1
InChIInChI=1S/C32H30ClN5O3S/c1-32(2,3)17-27(39)38-42(40,41)24-16-22(18-34-20-24)28-26-14-9-13-25(21-10-5-4-6-11-21)29(26)31(37-30(28)33)36-19-23-12-7-8-15-35-23/h4-16,18,20H,17,19H2,1-3H3,(H,36,37)(H,38,39)
InChIKeyPIJGQWSTXATTFH-UHFFFAOYSA-N
XLogP6.87
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.14
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[[5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]-3-pyridinyl]sulfonyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[[5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]-3-pyridinyl]sulfonyl]-3,3-dimethylbutanamide (CID 90424888) is N-[[5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]-3-pyridinyl]sulfonyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[[5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]-3-pyridinyl]sulfonyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[[5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]-3-pyridinyl]sulfonyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)NS(=O)(=O)c1cncc(-c2c(Cl)nc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1.
What is the InChIKey of N-[[5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]-3-pyridinyl]sulfonyl]-3,3-dimethylbutanamide?
The InChIKey is PIJGQWSTXATTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN5O3S/c1-32(2,3)17-27(39)38-42(40,41)24-16-22(18-34-20-24)28-26-14-9-13-25(21-10-5-4-6-11-21)29(26)31(37-30(28)33)36-19-23-12-7-8-15-35-23/h4-16,18,20H,17,19H2,1-3H3,(H,36,37)(H,38,39).
What are the key properties of N-[[5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]-3-pyridinyl]sulfonyl]-3,3-dimethylbutanamide?
N-[[5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]-3-pyridinyl]sulfonyl]-3,3-dimethylbutanamide has a molecular weight of 600.14 g/mol, XLogP of 6.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]-3-pyridinyl]sulfonyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 90424888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).