3-methyl-4-[methyl-[[4-[(3-methylisoquinolin-1-yl)methyl]phenyl]methyl]amino]cyclobut-3-ene-1,2-dione

C24H22N2O2 — CID 21345827

IUPAC3-methyl-4-[methyl-[[4-[(3-methylisoquinolin-1-yl)methyl]phenyl]methyl]amino]cyclobut-3-ene-1,2-dione
SMILESCc1cc2ccccc2c(Cc2ccc(CN(C)c3c(C)c(=O)c3=O)cc2)n1
InChIInChI=1S/C24H22N2O2/c1-15-12-19-6-4-5-7-20(19)21(25-15)13-17-8-10-18(11-9-17)14-26(3)22-16(2)23(27)24(22)28/h4-12H,13-14H2,1-3H3
InChIKeyJXNRCBSPRZCLLB-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.67
Rot. Bonds5

About 3-methyl-4-[methyl-[[4-[(3-methylisoquinolin-1-yl)methyl]phenyl]methyl]amino]cyclobut-3-ene-1,2-dione

3-methyl-4-[methyl-[[4-[(3-methylisoquinolin-1-yl)methyl]phenyl]methyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 21345827) has the molecular formula C24H22N2O2 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-methyl-4-[methyl-[[4-[(3-methylisoquinolin-1-yl)methyl]phenyl]methyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-methyl-4-[methyl-[[4-[(3-methylisoquinolin-1-yl)methyl]phenyl]methyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID21345827
Molecular FormulaC24H22N2O2
Molecular Weight370.45 g/mol
Exact Mass370.17
IUPAC Name3-methyl-4-[methyl-[[4-[(3-methylisoquinolin-1-yl)methyl]phenyl]methyl]amino]cyclobut-3-ene-1,2-dione
SMILESCc1cc2ccccc2c(Cc2ccc(CN(C)c3c(C)c(=O)c3=O)cc2)n1
InChIInChI=1S/C24H22N2O2/c1-15-12-19-6-4-5-7-20(19)21(25-15)13-17-8-10-18(11-9-17)14-26(3)22-16(2)23(27)24(22)28/h4-12H,13-14H2,1-3H3
InChIKeyJXNRCBSPRZCLLB-UHFFFAOYSA-N
XLogP3.67
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[methyl-[[4-[(3-methylisoquinolin-1-yl)methyl]phenyl]methyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-methyl-4-[methyl-[[4-[(3-methylisoquinolin-1-yl)methyl]phenyl]methyl]amino]cyclobut-3-ene-1,2-dione (CID 21345827) is 3-methyl-4-[methyl-[[4-[(3-methylisoquinolin-1-yl)methyl]phenyl]methyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-methyl-4-[methyl-[[4-[(3-methylisoquinolin-1-yl)methyl]phenyl]methyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-methyl-4-[methyl-[[4-[(3-methylisoquinolin-1-yl)methyl]phenyl]methyl]amino]cyclobut-3-ene-1,2-dione is Cc1cc2ccccc2c(Cc2ccc(CN(C)c3c(C)c(=O)c3=O)cc2)n1.
What is the InChIKey of 3-methyl-4-[methyl-[[4-[(3-methylisoquinolin-1-yl)methyl]phenyl]methyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is JXNRCBSPRZCLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2/c1-15-12-19-6-4-5-7-20(19)21(25-15)13-17-8-10-18(11-9-17)14-26(3)22-16(2)23(27)24(22)28/h4-12H,13-14H2,1-3H3.
What are the key properties of 3-methyl-4-[methyl-[[4-[(3-methylisoquinolin-1-yl)methyl]phenyl]methyl]amino]cyclobut-3-ene-1,2-dione?
3-methyl-4-[methyl-[[4-[(3-methylisoquinolin-1-yl)methyl]phenyl]methyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 370.45 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[methyl-[[4-[(3-methylisoquinolin-1-yl)methyl]phenyl]methyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 21345827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).