N-methyl-2-[8-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C31H33F3N6O2S — CID 86301211

IUPACN-methyl-2-[8-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1cc(-c2ccc(C(F)(F)F)nc2)cc2c(N3CCc4ccc(S(=O)(=O)N(C)CC5CCNCC5)cc4C3)ncnc12
InChIInChI=1S/C31H33F3N6O2S/c1-20-13-24(23-4-6-28(36-16-23)31(32,33)34)15-27-29(20)37-19-38-30(27)40-12-9-22-3-5-26(14-25(22)18-40)43(41,42)39(2)17-21-7-10-35-11-8-21/h3-6,13-16,19,21,35H,7-12,17-18H2,1-2H3
InChIKeyODPOVMBDGBARQY-UHFFFAOYSA-N
MW610.71 g/mol
LogP5.20
Rot. Bonds6

About N-methyl-2-[8-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

N-methyl-2-[8-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 86301211) has the molecular formula C31H33F3N6O2S and a molecular weight of 610.71 g/mol. Its IUPAC name is N-methyl-2-[8-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-methyl-2-[8-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID86301211
Molecular FormulaC31H33F3N6O2S
Molecular Weight610.71 g/mol
Exact Mass610.23
IUPAC NameN-methyl-2-[8-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1cc(-c2ccc(C(F)(F)F)nc2)cc2c(N3CCc4ccc(S(=O)(=O)N(C)CC5CCNCC5)cc4C3)ncnc12
InChIInChI=1S/C31H33F3N6O2S/c1-20-13-24(23-4-6-28(36-16-23)31(32,33)34)15-27-29(20)37-19-38-30(27)40-12-9-22-3-5-26(14-25(22)18-40)43(41,42)39(2)17-21-7-10-35-11-8-21/h3-6,13-16,19,21,35H,7-12,17-18H2,1-2H3
InChIKeyODPOVMBDGBARQY-UHFFFAOYSA-N
XLogP5.20
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[8-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of N-methyl-2-[8-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 86301211) is N-methyl-2-[8-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for N-methyl-2-[8-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for N-methyl-2-[8-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is Cc1cc(-c2ccc(C(F)(F)F)nc2)cc2c(N3CCc4ccc(S(=O)(=O)N(C)CC5CCNCC5)cc4C3)ncnc12.
What is the InChIKey of N-methyl-2-[8-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is ODPOVMBDGBARQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O2S/c1-20-13-24(23-4-6-28(36-16-23)31(32,33)34)15-27-29(20)37-19-38-30(27)40-12-9-22-3-5-26(14-25(22)18-40)43(41,42)39(2)17-21-7-10-35-11-8-21/h3-6,13-16,19,21,35H,7-12,17-18H2,1-2H3.
What are the key properties of N-methyl-2-[8-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
N-methyl-2-[8-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 610.71 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[8-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 86301211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).