2-[6-(1,5-dimethylpyrazol-4-yl)-8-methylquinazolin-4-yl]-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C30H37N7O2S — CID 86300911

IUPAC2-[6-(1,5-dimethylpyrazol-4-yl)-8-methylquinazolin-4-yl]-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1cc(-c2cnn(C)c2C)cc2c(N3CCc4ccc(S(=O)(=O)N(C)CC5CCNCC5)cc4C3)ncnc12
InChIInChI=1S/C30H37N7O2S/c1-20-13-24(28-16-34-36(4)21(28)2)15-27-29(20)32-19-33-30(27)37-12-9-23-5-6-26(14-25(23)18-37)40(38,39)35(3)17-22-7-10-31-11-8-22/h5-6,13-16,19,22,31H,7-12,17-18H2,1-4H3
InChIKeyDXDGGUFBAZQEEE-UHFFFAOYSA-N
MW559.74 g/mol
LogP3.83
Rot. Bonds6

About 2-[6-(1,5-dimethylpyrazol-4-yl)-8-methylquinazolin-4-yl]-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

2-[6-(1,5-dimethylpyrazol-4-yl)-8-methylquinazolin-4-yl]-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 86300911) has the molecular formula C30H37N7O2S and a molecular weight of 559.74 g/mol. Its IUPAC name is 2-[6-(1,5-dimethylpyrazol-4-yl)-8-methylquinazolin-4-yl]-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-[6-(1,5-dimethylpyrazol-4-yl)-8-methylquinazolin-4-yl]-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID86300911
Molecular FormulaC30H37N7O2S
Molecular Weight559.74 g/mol
Exact Mass559.27
IUPAC Name2-[6-(1,5-dimethylpyrazol-4-yl)-8-methylquinazolin-4-yl]-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1cc(-c2cnn(C)c2C)cc2c(N3CCc4ccc(S(=O)(=O)N(C)CC5CCNCC5)cc4C3)ncnc12
InChIInChI=1S/C30H37N7O2S/c1-20-13-24(28-16-34-36(4)21(28)2)15-27-29(20)32-19-33-30(27)37-12-9-23-5-6-26(14-25(23)18-37)40(38,39)35(3)17-22-7-10-31-11-8-22/h5-6,13-16,19,22,31H,7-12,17-18H2,1-4H3
InChIKeyDXDGGUFBAZQEEE-UHFFFAOYSA-N
XLogP3.83
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.74
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,5-dimethylpyrazol-4-yl)-8-methylquinazolin-4-yl]-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-[6-(1,5-dimethylpyrazol-4-yl)-8-methylquinazolin-4-yl]-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 86300911) is 2-[6-(1,5-dimethylpyrazol-4-yl)-8-methylquinazolin-4-yl]-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-[6-(1,5-dimethylpyrazol-4-yl)-8-methylquinazolin-4-yl]-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-[6-(1,5-dimethylpyrazol-4-yl)-8-methylquinazolin-4-yl]-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is Cc1cc(-c2cnn(C)c2C)cc2c(N3CCc4ccc(S(=O)(=O)N(C)CC5CCNCC5)cc4C3)ncnc12.
What is the InChIKey of 2-[6-(1,5-dimethylpyrazol-4-yl)-8-methylquinazolin-4-yl]-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is DXDGGUFBAZQEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O2S/c1-20-13-24(28-16-34-36(4)21(28)2)15-27-29(20)32-19-33-30(27)37-12-9-23-5-6-26(14-25(23)18-37)40(38,39)35(3)17-22-7-10-31-11-8-22/h5-6,13-16,19,22,31H,7-12,17-18H2,1-4H3.
What are the key properties of 2-[6-(1,5-dimethylpyrazol-4-yl)-8-methylquinazolin-4-yl]-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-[6-(1,5-dimethylpyrazol-4-yl)-8-methylquinazolin-4-yl]-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 559.74 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,5-dimethylpyrazol-4-yl)-8-methylquinazolin-4-yl]-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 86300911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).