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

C31H36N6O2S — CID 86301689

IUPACN-methyl-2-[8-methyl-6-(2-methyl-4-pyridinyl)quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1cc(-c2cc(C)c3ncnc(N4CCc5ccc(S(=O)(=O)N(C)CC6CCNCC6)cc5C4)c3c2)ccn1
InChIInChI=1S/C31H36N6O2S/c1-21-14-26(25-8-12-33-22(2)15-25)17-29-30(21)34-20-35-31(29)37-13-9-24-4-5-28(16-27(24)19-37)40(38,39)36(3)18-23-6-10-32-11-7-23/h4-5,8,12,14-17,20,23,32H,6-7,9-11,13,18-19H2,1-3H3
InChIKeyFBVXXTZEUFAFOW-UHFFFAOYSA-N
MW556.74 g/mol
LogP4.49
Rot. Bonds6

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

N-methyl-2-[8-methyl-6-(2-methyl-4-pyridinyl)quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 86301689) has the molecular formula C31H36N6O2S and a molecular weight of 556.74 g/mol. Its IUPAC name is N-methyl-2-[8-methyl-6-(2-methyl-4-pyridinyl)quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-methyl-2-[8-methyl-6-(2-methyl-4-pyridinyl)quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID86301689
Molecular FormulaC31H36N6O2S
Molecular Weight556.74 g/mol
Exact Mass556.26
IUPAC NameN-methyl-2-[8-methyl-6-(2-methyl-4-pyridinyl)quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1cc(-c2cc(C)c3ncnc(N4CCc5ccc(S(=O)(=O)N(C)CC6CCNCC6)cc5C4)c3c2)ccn1
InChIInChI=1S/C31H36N6O2S/c1-21-14-26(25-8-12-33-22(2)15-25)17-29-30(21)34-20-35-31(29)37-13-9-24-4-5-28(16-27(24)19-37)40(38,39)36(3)18-23-6-10-32-11-7-23/h4-5,8,12,14-17,20,23,32H,6-7,9-11,13,18-19H2,1-3H3
InChIKeyFBVXXTZEUFAFOW-UHFFFAOYSA-N
XLogP4.49
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.74
LogP ≤ 54.49
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-(2-methyl-4-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-(2-methyl-4-pyridinyl)quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 86301689) is N-methyl-2-[8-methyl-6-(2-methyl-4-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-(2-methyl-4-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-(2-methyl-4-pyridinyl)quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is Cc1cc(-c2cc(C)c3ncnc(N4CCc5ccc(S(=O)(=O)N(C)CC6CCNCC6)cc5C4)c3c2)ccn1.
What is the InChIKey of N-methyl-2-[8-methyl-6-(2-methyl-4-pyridinyl)quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is FBVXXTZEUFAFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O2S/c1-21-14-26(25-8-12-33-22(2)15-25)17-29-30(21)34-20-35-31(29)37-13-9-24-4-5-28(16-27(24)19-37)40(38,39)36(3)18-23-6-10-32-11-7-23/h4-5,8,12,14-17,20,23,32H,6-7,9-11,13,18-19H2,1-3H3.
What are the key properties of N-methyl-2-[8-methyl-6-(2-methyl-4-pyridinyl)quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
N-methyl-2-[8-methyl-6-(2-methyl-4-pyridinyl)quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 556.74 g/mol, XLogP of 4.49, 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-(2-methyl-4-pyridinyl)quinazolin-4-yl]-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 86301689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).