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

C26H30N6O2S — CID 86301848

IUPAC2-(6-cyano-8-methylquinazolin-4-yl)-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1cc(C#N)cc2c(N3CCc4ccc(S(=O)(=O)N(C)CC5CCNCC5)cc4C3)ncnc12
InChIInChI=1S/C26H30N6O2S/c1-18-11-20(14-27)12-24-25(18)29-17-30-26(24)32-10-7-21-3-4-23(13-22(21)16-32)35(33,34)31(2)15-19-5-8-28-9-6-19/h3-4,11-13,17,19,28H,5-10,15-16H2,1-2H3
InChIKeyYHRODLHRAZXFJX-UHFFFAOYSA-N
MW490.63 g/mol
LogP2.99
Rot. Bonds5

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

2-(6-cyano-8-methylquinazolin-4-yl)-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 86301848) has the molecular formula C26H30N6O2S and a molecular weight of 490.63 g/mol. Its IUPAC name is 2-(6-cyano-8-methylquinazolin-4-yl)-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-(6-cyano-8-methylquinazolin-4-yl)-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID86301848
Molecular FormulaC26H30N6O2S
Molecular Weight490.63 g/mol
Exact Mass490.22
IUPAC Name2-(6-cyano-8-methylquinazolin-4-yl)-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1cc(C#N)cc2c(N3CCc4ccc(S(=O)(=O)N(C)CC5CCNCC5)cc4C3)ncnc12
InChIInChI=1S/C26H30N6O2S/c1-18-11-20(14-27)12-24-25(18)29-17-30-26(24)32-10-7-21-3-4-23(13-22(21)16-32)35(33,34)31(2)15-19-5-8-28-9-6-19/h3-4,11-13,17,19,28H,5-10,15-16H2,1-2H3
InChIKeyYHRODLHRAZXFJX-UHFFFAOYSA-N
XLogP2.99
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-cyano-8-methylquinazolin-4-yl)-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-(6-cyano-8-methylquinazolin-4-yl)-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 86301848) is 2-(6-cyano-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-cyano-8-methylquinazolin-4-yl)-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-(6-cyano-8-methylquinazolin-4-yl)-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is Cc1cc(C#N)cc2c(N3CCc4ccc(S(=O)(=O)N(C)CC5CCNCC5)cc4C3)ncnc12.
What is the InChIKey of 2-(6-cyano-8-methylquinazolin-4-yl)-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is YHRODLHRAZXFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2S/c1-18-11-20(14-27)12-24-25(18)29-17-30-26(24)32-10-7-21-3-4-23(13-22(21)16-32)35(33,34)31(2)15-19-5-8-28-9-6-19/h3-4,11-13,17,19,28H,5-10,15-16H2,1-2H3.
What are the key properties of 2-(6-cyano-8-methylquinazolin-4-yl)-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-(6-cyano-8-methylquinazolin-4-yl)-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 490.63 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyano-8-methylquinazolin-4-yl)-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 86301848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).