N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-(8-methyl-6-pyrimidin-5-ylquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C30H35N7O2S — CID 86300771

IUPACN-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-(8-methyl-6-pyrimidin-5-ylquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1cc(-c2cncnc2)cc2c(N3CCc4ccc(S(=O)(=O)N(C)CC5CCN(C)CC5)cc4C3)ncnc12
InChIInChI=1S/C30H35N7O2S/c1-21-12-24(26-15-31-19-32-16-26)14-28-29(21)33-20-34-30(28)37-11-8-23-4-5-27(13-25(23)18-37)40(38,39)36(3)17-22-6-9-35(2)10-7-22/h4-5,12-16,19-20,22H,6-11,17-18H2,1-3H3
InChIKeyNLGPJCNXEIYULW-UHFFFAOYSA-N
MW557.72 g/mol
LogP3.92
Rot. Bonds6

About N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-(8-methyl-6-pyrimidin-5-ylquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-(8-methyl-6-pyrimidin-5-ylquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 86300771) has the molecular formula C30H35N7O2S and a molecular weight of 557.72 g/mol. Its IUPAC name is N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-(8-methyl-6-pyrimidin-5-ylquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-(8-methyl-6-pyrimidin-5-ylquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID86300771
Molecular FormulaC30H35N7O2S
Molecular Weight557.72 g/mol
Exact Mass557.26
IUPAC NameN-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-(8-methyl-6-pyrimidin-5-ylquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1cc(-c2cncnc2)cc2c(N3CCc4ccc(S(=O)(=O)N(C)CC5CCN(C)CC5)cc4C3)ncnc12
InChIInChI=1S/C30H35N7O2S/c1-21-12-24(26-15-31-19-32-16-26)14-28-29(21)33-20-34-30(28)37-11-8-23-4-5-27(13-25(23)18-37)40(38,39)36(3)17-22-6-9-35(2)10-7-22/h4-5,12-16,19-20,22H,6-11,17-18H2,1-3H3
InChIKeyNLGPJCNXEIYULW-UHFFFAOYSA-N
XLogP3.92
TPSA95.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.72
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
2-(6-cyano-8-methylquinazolin-4-yl)-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 86301848
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
N-methyl-3-[8-methyl-4-[7-[methyl(piperidin-4-ylmethyl)sulfamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]quinazolin-6-yl]benzamide
CID 86301055
(4-aminopiperidin-1-yl)-[2-[6-(5-amino-3-pyridinyl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone
CID 86300622
(4-aminopiperidin-1-yl)-[2-[6-(6-amino-3-pyridinyl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone
CID 86301363
(4-aminopiperidin-1-yl)-[2-[8-methyl-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone
CID 86302157
N-methyl-6-(methylamino)-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide
CID 63274885
2-[6-(5-amino-6-chloro-3-pyridinyl)-8-methylquinazolin-4-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 144727770
N-methyl-N-(piperidin-4-ylmethyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 79701884
4-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 82843657

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-(8-methyl-6-pyrimidin-5-ylquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-(8-methyl-6-pyrimidin-5-ylquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 86300771) is N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-(8-methyl-6-pyrimidin-5-ylquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-(8-methyl-6-pyrimidin-5-ylquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-(8-methyl-6-pyrimidin-5-ylquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is Cc1cc(-c2cncnc2)cc2c(N3CCc4ccc(S(=O)(=O)N(C)CC5CCN(C)CC5)cc4C3)ncnc12.
What is the InChIKey of N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-(8-methyl-6-pyrimidin-5-ylquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is NLGPJCNXEIYULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2S/c1-21-12-24(26-15-31-19-32-16-26)14-28-29(21)33-20-34-30(28)37-11-8-23-4-5-27(13-25(23)18-37)40(38,39)36(3)17-22-6-9-35(2)10-7-22/h4-5,12-16,19-20,22H,6-11,17-18H2,1-3H3.
What are the key properties of N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-(8-methyl-6-pyrimidin-5-ylquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-(8-methyl-6-pyrimidin-5-ylquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 557.72 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-(8-methyl-6-pyrimidin-5-ylquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 86300771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).