1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one

C27H26ClN3O3S — CID 45225790

About 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one

1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one (PubChem CID 45225790) has the molecular formula C27H26ClN3O3S and a molecular weight of 508.04 g/mol. Its IUPAC name is 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one.

Molecular Properties

• Compound Name: 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one
• PubChem CID: 45225790
• Molecular Formula: C27H26ClN3O3S
• Molecular Weight: 508.04 g/mol
• Exact Mass: 507.14
• IUPAC Name: 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one
• SMILES: Cc1nc(C(C)NCc2cc3cc4c(cc3n(Cc3cc5c(cc3Cl)OCO5)c2=O)CCC4)cs1
• InChI: InChI=1S/C27H26ClN3O3S/c1-15(23-13-35-16(2)30-23)29-11-20-7-19-6-17-4-3-5-18(17)8-24(19)31(27(20)32)12-21-9-25-26(10-22(21)28)34-14-33-25/h6-10,13,15,29H,3-5,11-12,14H2,1-2H3
• InChIKey: OPYVOBXUNAXYIR-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.04
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one?

The IUPAC name of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one (CID 45225790) is 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one.

What is the SMILES notation for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one?

The canonical SMILES for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one is Cc1nc(C(C)NCc2cc3cc4c(cc3n(Cc3cc5c(cc3Cl)OCO5)c2=O)CCC4)cs1.

What is the InChIKey of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one?

The InChIKey is OPYVOBXUNAXYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O3S/c1-15(23-13-35-16(2)30-23)29-11-20-7-19-6-17-4-3-5-18(17)8-24(19)31(27(20)32)12-21-9-25-26(10-22(21)28)34-14-33-25/h6-10,13,15,29H,3-5,11-12,14H2,1-2H3.

What are the key properties of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one?

1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one has a molecular weight of 508.04 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one is sourced from PubChem (CID 45225790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).