1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(13R)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]ethanone

C23H23N5OS2 — CID 1173107

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(13R)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]ethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(13R)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]ethanone (PubChem CID 1173107) has the molecular formula C23H23N5OS2 and a molecular weight of 449.61 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(13R)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(13R)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]ethanone
• PubChem CID: 1173107
• Molecular Formula: C23H23N5OS2
• Molecular Weight: 449.61 g/mol
• Exact Mass: 449.13
• IUPAC Name: 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(13R)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]ethanone
• SMILES: C[C@@H]1CCc2c(sc3ncn4c(SCC(=O)N5CCCc6ccccc65)nnc4c23)C1
• InChI: InChI=1S/C23H23N5OS2/c1-14-8-9-16-18(11-14)31-22-20(16)21-25-26-23(28(21)13-24-22)30-12-19(29)27-10-4-6-15-5-2-3-7-17(15)27/h2-3,5,7,13-14H,4,6,8-12H2,1H3/t14-/m1/s1
• InChIKey: SQEAAUNCVAUYMK-CQSZACIVSA-N
• XLogP: 4.54
• TPSA: 63.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.61
LogP ≤ 5	4.54
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-[[(13R)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]ethanone?

The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(13R)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]ethanone (CID 1173107) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(13R)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(13R)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(13R)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]ethanone is C[C@@H]1CCc2c(sc3ncn4c(SCC(=O)N5CCCc6ccccc65)nnc4c23)C1.

What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(13R)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]ethanone?

The InChIKey is SQEAAUNCVAUYMK-CQSZACIVSA-N. The full InChI is InChI=1S/C23H23N5OS2/c1-14-8-9-16-18(11-14)31-22-20(16)21-25-26-23(28(21)13-24-22)30-12-19(29)27-10-4-6-15-5-2-3-7-17(15)27/h2-3,5,7,13-14H,4,6,8-12H2,1H3/t14-/m1/s1.

What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(13R)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]ethanone?

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(13R)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]ethanone has a molecular weight of 449.61 g/mol, XLogP of 4.54, 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-[[(13R)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]ethanone is sourced from PubChem (CID 1173107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).