N-methyl-3-[8-methyl-4-[7-[methyl(piperidin-4-ylmethyl)sulfamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]benzamide

C33H38N6O3S — CID 86301055

IUPACN-methyl-3-[8-methyl-4-[7-[methyl(piperidin-4-ylmethyl)sulfamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]benzamide
SMILESCNC(=O)c1cccc(-c2cc(C)c3ncnc(N4CCc5ccc(S(=O)(=O)N(C)CC6CCNCC6)cc5C4)c3c2)c1
InChIInChI=1S/C33H38N6O3S/c1-22-15-27(25-5-4-6-26(16-25)33(40)34-2)18-30-31(22)36-21-37-32(30)39-14-11-24-7-8-29(17-28(24)20-39)43(41,42)38(3)19-23-9-12-35-13-10-23/h4-8,15-18,21,23,35H,9-14,19-20H2,1-3H3,(H,34,40)
InChIKeyPOOMDPZZDZBSHR-UHFFFAOYSA-N
MW598.77 g/mol
LogP4.15
Rot. Bonds7

About N-methyl-3-[8-methyl-4-[7-[methyl(piperidin-4-ylmethyl)sulfamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]benzamide

N-methyl-3-[8-methyl-4-[7-[methyl(piperidin-4-ylmethyl)sulfamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]benzamide (PubChem CID 86301055) has the molecular formula C33H38N6O3S and a molecular weight of 598.77 g/mol. Its IUPAC name is N-methyl-3-[8-methyl-4-[7-[methyl(piperidin-4-ylmethyl)sulfamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[8-methyl-4-[7-[methyl(piperidin-4-ylmethyl)sulfamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]benzamide
PubChem CID86301055
Molecular FormulaC33H38N6O3S
Molecular Weight598.77 g/mol
Exact Mass598.27
IUPAC NameN-methyl-3-[8-methyl-4-[7-[methyl(piperidin-4-ylmethyl)sulfamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]benzamide
SMILESCNC(=O)c1cccc(-c2cc(C)c3ncnc(N4CCc5ccc(S(=O)(=O)N(C)CC6CCNCC6)cc5C4)c3c2)c1
InChIInChI=1S/C33H38N6O3S/c1-22-15-27(25-5-4-6-26(16-25)33(40)34-2)18-30-31(22)36-21-37-32(30)39-14-11-24-7-8-29(17-28(24)20-39)43(41,42)38(3)19-23-9-12-35-13-10-23/h4-8,15-18,21,23,35H,9-14,19-20H2,1-3H3,(H,34,40)
InChIKeyPOOMDPZZDZBSHR-UHFFFAOYSA-N
XLogP4.15
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.77
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[8-methyl-4-[7-[methyl(piperidin-4-ylmethyl)sulfamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]benzamide?
The IUPAC name of N-methyl-3-[8-methyl-4-[7-[methyl(piperidin-4-ylmethyl)sulfamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]benzamide (CID 86301055) is N-methyl-3-[8-methyl-4-[7-[methyl(piperidin-4-ylmethyl)sulfamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]benzamide.
What is the SMILES notation for N-methyl-3-[8-methyl-4-[7-[methyl(piperidin-4-ylmethyl)sulfamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]benzamide?
The canonical SMILES for N-methyl-3-[8-methyl-4-[7-[methyl(piperidin-4-ylmethyl)sulfamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]benzamide is CNC(=O)c1cccc(-c2cc(C)c3ncnc(N4CCc5ccc(S(=O)(=O)N(C)CC6CCNCC6)cc5C4)c3c2)c1.
What is the InChIKey of N-methyl-3-[8-methyl-4-[7-[methyl(piperidin-4-ylmethyl)sulfamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]benzamide?
The InChIKey is POOMDPZZDZBSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O3S/c1-22-15-27(25-5-4-6-26(16-25)33(40)34-2)18-30-31(22)36-21-37-32(30)39-14-11-24-7-8-29(17-28(24)20-39)43(41,42)38(3)19-23-9-12-35-13-10-23/h4-8,15-18,21,23,35H,9-14,19-20H2,1-3H3,(H,34,40).
What are the key properties of N-methyl-3-[8-methyl-4-[7-[methyl(piperidin-4-ylmethyl)sulfamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]benzamide?
N-methyl-3-[8-methyl-4-[7-[methyl(piperidin-4-ylmethyl)sulfamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]benzamide has a molecular weight of 598.77 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[8-methyl-4-[7-[methyl(piperidin-4-ylmethyl)sulfamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]benzamide is sourced from PubChem (CID 86301055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).