6,7-dimethoxy-4-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline

C24H29N5O4S — CID 11648721

IUPAC6,7-dimethoxy-4-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline
SMILESCOc1cc2ncnc(N3CCc4cccc(S(=O)(=O)N5CCN(C)CC5)c4C3)c2cc1OC
InChIInChI=1S/C24H29N5O4S/c1-27-9-11-29(12-10-27)34(30,31)23-6-4-5-17-7-8-28(15-19(17)23)24-18-13-21(32-2)22(33-3)14-20(18)25-16-26-24/h4-6,13-14,16H,7-12,15H2,1-3H3
InChIKeyXOFGGFSZAJCEEW-UHFFFAOYSA-N
MW483.59 g/mol
LogP2.15
Rot. Bonds5

About 6,7-dimethoxy-4-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline

6,7-dimethoxy-4-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline (PubChem CID 11648721) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is 6,7-dimethoxy-4-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline.

Molecular Properties

Compound Name6,7-dimethoxy-4-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline
PubChem CID11648721
Molecular FormulaC24H29N5O4S
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC Name6,7-dimethoxy-4-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline
SMILESCOc1cc2ncnc(N3CCc4cccc(S(=O)(=O)N5CCN(C)CC5)c4C3)c2cc1OC
InChIInChI=1S/C24H29N5O4S/c1-27-9-11-29(12-10-27)34(30,31)23-6-4-5-17-7-8-28(15-19(17)23)24-18-13-21(32-2)22(33-3)14-20(18)25-16-26-24/h4-6,13-14,16H,7-12,15H2,1-3H3
InChIKeyXOFGGFSZAJCEEW-UHFFFAOYSA-N
XLogP2.15
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline?
The IUPAC name of 6,7-dimethoxy-4-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline (CID 11648721) is 6,7-dimethoxy-4-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline.
What is the SMILES notation for 6,7-dimethoxy-4-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline?
The canonical SMILES for 6,7-dimethoxy-4-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline is COc1cc2ncnc(N3CCc4cccc(S(=O)(=O)N5CCN(C)CC5)c4C3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline?
The InChIKey is XOFGGFSZAJCEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4S/c1-27-9-11-29(12-10-27)34(30,31)23-6-4-5-17-7-8-28(15-19(17)23)24-18-13-21(32-2)22(33-3)14-20(18)25-16-26-24/h4-6,13-14,16H,7-12,15H2,1-3H3.
What are the key properties of 6,7-dimethoxy-4-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline?
6,7-dimethoxy-4-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline has a molecular weight of 483.59 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline is sourced from PubChem (CID 11648721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).