[3-(1,1-dihydroxyethoxy)pyrrolidin-1-yl]-[7-methoxy-8-(2-methylpropyl)-1-thiophen-2-yl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl]methanone

C27H33N3O5S — CID 144766500

About [3-(1,1-dihydroxyethoxy)pyrrolidin-1-yl]-[7-methoxy-8-(2-methylpropyl)-1-thiophen-2-yl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl]methanone

[3-(1,1-dihydroxyethoxy)pyrrolidin-1-yl]-[7-methoxy-8-(2-methylpropyl)-1-thiophen-2-yl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl]methanone (PubChem CID 144766500) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is [3-(1,1-dihydroxyethoxy)pyrrolidin-1-yl]-[7-methoxy-8-(2-methylpropyl)-1-thiophen-2-yl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl]methanone.

Molecular Properties

• Compound Name: [3-(1,1-dihydroxyethoxy)pyrrolidin-1-yl]-[7-methoxy-8-(2-methylpropyl)-1-thiophen-2-yl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl]methanone
• PubChem CID: 144766500
• Molecular Formula: C27H33N3O5S
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.21
• IUPAC Name: [3-(1,1-dihydroxyethoxy)pyrrolidin-1-yl]-[7-methoxy-8-(2-methylpropyl)-1-thiophen-2-yl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl]methanone
• SMILES: COc1cc2c(cc1CC(C)C)-n1c(-c3cccs3)nc(C(=O)N3CCC(OC(C)(O)O)C3)c1CC2
• InChI: InChI=1S/C27H33N3O5S/c1-16(2)12-18-13-21-17(14-22(18)34-4)7-8-20-24(28-25(30(20)21)23-6-5-11-36-23)26(31)29-10-9-19(15-29)35-27(3,32)33/h5-6,11,13-14,16,19,32-33H,7-10,12,15H2,1-4H3
• InChIKey: QKAXSQFFNBNTAY-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 97.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(1,1-dihydroxyethoxy)pyrrolidin-1-yl]-[7-methoxy-8-(2-methylpropyl)-1-thiophen-2-yl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl]methanone?

The IUPAC name of [3-(1,1-dihydroxyethoxy)pyrrolidin-1-yl]-[7-methoxy-8-(2-methylpropyl)-1-thiophen-2-yl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl]methanone (CID 144766500) is [3-(1,1-dihydroxyethoxy)pyrrolidin-1-yl]-[7-methoxy-8-(2-methylpropyl)-1-thiophen-2-yl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl]methanone.

What is the SMILES notation for [3-(1,1-dihydroxyethoxy)pyrrolidin-1-yl]-[7-methoxy-8-(2-methylpropyl)-1-thiophen-2-yl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl]methanone?

The canonical SMILES for [3-(1,1-dihydroxyethoxy)pyrrolidin-1-yl]-[7-methoxy-8-(2-methylpropyl)-1-thiophen-2-yl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl]methanone is COc1cc2c(cc1CC(C)C)-n1c(-c3cccs3)nc(C(=O)N3CCC(OC(C)(O)O)C3)c1CC2.

What is the InChIKey of [3-(1,1-dihydroxyethoxy)pyrrolidin-1-yl]-[7-methoxy-8-(2-methylpropyl)-1-thiophen-2-yl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl]methanone?

The InChIKey is QKAXSQFFNBNTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-16(2)12-18-13-21-17(14-22(18)34-4)7-8-20-24(28-25(30(20)21)23-6-5-11-36-23)26(31)29-10-9-19(15-29)35-27(3,32)33/h5-6,11,13-14,16,19,32-33H,7-10,12,15H2,1-4H3.

What are the key properties of [3-(1,1-dihydroxyethoxy)pyrrolidin-1-yl]-[7-methoxy-8-(2-methylpropyl)-1-thiophen-2-yl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl]methanone?

[3-(1,1-dihydroxyethoxy)pyrrolidin-1-yl]-[7-methoxy-8-(2-methylpropyl)-1-thiophen-2-yl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl]methanone has a molecular weight of 511.64 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1,1-dihydroxyethoxy)pyrrolidin-1-yl]-[7-methoxy-8-(2-methylpropyl)-1-thiophen-2-yl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl]methanone is sourced from PubChem (CID 144766500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).