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

C32H34F3N5O3S — CID 86301054

IUPACN-methyl-2-[8-methyl-6-[3-(trifluoromethoxy)phenyl]quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1cc(-c2cccc(OC(F)(F)F)c2)cc2c(N3CCc4ccc(S(=O)(=O)N(C)CC5CCNCC5)cc4C3)ncnc12
InChIInChI=1S/C32H34F3N5O3S/c1-21-14-25(24-4-3-5-27(15-24)43-32(33,34)35)17-29-30(21)37-20-38-31(29)40-13-10-23-6-7-28(16-26(23)19-40)44(41,42)39(2)18-22-8-11-36-12-9-22/h3-7,14-17,20,22,36H,8-13,18-19H2,1-2H3
InChIKeyQDOMVCBDYIIVLP-UHFFFAOYSA-N
MW625.72 g/mol
LogP5.69
Rot. Bonds7

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

N-methyl-2-[8-methyl-6-[3-(trifluoromethoxy)phenyl]quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 86301054) has the molecular formula C32H34F3N5O3S and a molecular weight of 625.72 g/mol. Its IUPAC name is N-methyl-2-[8-methyl-6-[3-(trifluoromethoxy)phenyl]quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-methyl-2-[8-methyl-6-[3-(trifluoromethoxy)phenyl]quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID86301054
Molecular FormulaC32H34F3N5O3S
Molecular Weight625.72 g/mol
Exact Mass625.23
IUPAC NameN-methyl-2-[8-methyl-6-[3-(trifluoromethoxy)phenyl]quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1cc(-c2cccc(OC(F)(F)F)c2)cc2c(N3CCc4ccc(S(=O)(=O)N(C)CC5CCNCC5)cc4C3)ncnc12
InChIInChI=1S/C32H34F3N5O3S/c1-21-14-25(24-4-3-5-27(15-24)43-32(33,34)35)17-29-30(21)37-20-38-31(29)40-13-10-23-6-7-28(16-26(23)19-40)44(41,42)39(2)18-22-8-11-36-12-9-22/h3-7,14-17,20,22,36H,8-13,18-19H2,1-2H3
InChIKeyQDOMVCBDYIIVLP-UHFFFAOYSA-N
XLogP5.69
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.72
LogP ≤ 55.69
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-[3-(trifluoromethoxy)phenyl]quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of N-methyl-2-[8-methyl-6-[3-(trifluoromethoxy)phenyl]quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 86301054) is N-methyl-2-[8-methyl-6-[3-(trifluoromethoxy)phenyl]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-[3-(trifluoromethoxy)phenyl]quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for N-methyl-2-[8-methyl-6-[3-(trifluoromethoxy)phenyl]quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is Cc1cc(-c2cccc(OC(F)(F)F)c2)cc2c(N3CCc4ccc(S(=O)(=O)N(C)CC5CCNCC5)cc4C3)ncnc12.
What is the InChIKey of N-methyl-2-[8-methyl-6-[3-(trifluoromethoxy)phenyl]quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is QDOMVCBDYIIVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N5O3S/c1-21-14-25(24-4-3-5-27(15-24)43-32(33,34)35)17-29-30(21)37-20-38-31(29)40-13-10-23-6-7-28(16-26(23)19-40)44(41,42)39(2)18-22-8-11-36-12-9-22/h3-7,14-17,20,22,36H,8-13,18-19H2,1-2H3.
What are the key properties of N-methyl-2-[8-methyl-6-[3-(trifluoromethoxy)phenyl]quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
N-methyl-2-[8-methyl-6-[3-(trifluoromethoxy)phenyl]quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 625.72 g/mol, XLogP of 5.69, 7 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-[3-(trifluoromethoxy)phenyl]quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 86301054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).