1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]ethanone

C23H20N4O3S — CID 3190044

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]ethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]ethanone (PubChem CID 3190044) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]ethanone
• PubChem CID: 3190044
• Molecular Formula: C23H20N4O3S
• Molecular Weight: 432.51 g/mol
• Exact Mass: 432.13
• IUPAC Name: 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]ethanone
• SMILES: Cc1cc2cc3c(cc2n2c(SCC(=O)N4CCCc5ccccc54)nnc12)OCO3
• InChI: InChI=1S/C23H20N4O3S/c1-14-9-16-10-19-20(30-13-29-19)11-18(16)27-22(14)24-25-23(27)31-12-21(28)26-8-4-6-15-5-2-3-7-17(15)26/h2-3,5,7,9-11H,4,6,8,12-13H2,1H3
• InChIKey: TUEHSPHWXLGNJH-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 68.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.51
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]ethanone?

The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]ethanone (CID 3190044) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]ethanone?

The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]ethanone is Cc1cc2cc3c(cc2n2c(SCC(=O)N4CCCc5ccccc54)nnc12)OCO3.

What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]ethanone?

The InChIKey is TUEHSPHWXLGNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-14-9-16-10-19-20(30-13-29-19)11-18(16)27-22(14)24-25-23(27)31-12-21(28)26-8-4-6-15-5-2-3-7-17(15)26/h2-3,5,7,9-11H,4,6,8,12-13H2,1H3.

What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]ethanone?

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]ethanone has a molecular weight of 432.51 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 3190044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).