5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[2-[1-(2-pyrrolidin-1-ylethoxy)isoquinolin-7-yl]ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole

C37H38Cl2N4O3 — CID 175950489

About 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[2-[1-(2-pyrrolidin-1-ylethoxy)isoquinolin-7-yl]ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole

5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[2-[1-(2-pyrrolidin-1-ylethoxy)isoquinolin-7-yl]ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole (PubChem CID 175950489) has the molecular formula C37H38Cl2N4O3 and a molecular weight of 657.64 g/mol. Its IUPAC name is 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[2-[1-(2-pyrrolidin-1-ylethoxy)isoquinolin-7-yl]ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[2-[1-(2-pyrrolidin-1-ylethoxy)isoquinolin-7-yl]ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole
• PubChem CID: 175950489
• Molecular Formula: C37H38Cl2N4O3
• Molecular Weight: 657.64 g/mol
• Exact Mass: 656.23
• IUPAC Name: 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[2-[1-(2-pyrrolidin-1-ylethoxy)isoquinolin-7-yl]ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole
• SMILES: Clc1cncc(Cl)c1-c1noc(C2CC2)c1COC12CCC(C#Cc3ccc4ccnc(OCCN5CCCC5)c4c3)(CC1)CC2
• InChI: InChI=1S/C37H38Cl2N4O3/c38-30-22-40-23-31(39)32(30)33-29(34(46-42-33)27-5-6-27)24-45-37-13-10-36(11-14-37,12-15-37)9-7-25-3-4-26-8-16-41-35(28(26)21-25)44-20-19-43-17-1-2-18-43/h3-4,8,16,21-23,27H,1-2,5-6,10-15,17-20,24H2
• InChIKey: VDFPZGGUWLFUNM-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 73.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.64
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[2-[1-(2-pyrrolidin-1-ylethoxy)isoquinolin-7-yl]ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole?

The IUPAC name of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[2-[1-(2-pyrrolidin-1-ylethoxy)isoquinolin-7-yl]ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole (CID 175950489) is 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[2-[1-(2-pyrrolidin-1-ylethoxy)isoquinolin-7-yl]ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole.

What is the SMILES notation for 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[2-[1-(2-pyrrolidin-1-ylethoxy)isoquinolin-7-yl]ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole?

The canonical SMILES for 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[2-[1-(2-pyrrolidin-1-ylethoxy)isoquinolin-7-yl]ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole is Clc1cncc(Cl)c1-c1noc(C2CC2)c1COC12CCC(C#Cc3ccc4ccnc(OCCN5CCCC5)c4c3)(CC1)CC2.

What is the InChIKey of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[2-[1-(2-pyrrolidin-1-ylethoxy)isoquinolin-7-yl]ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole?

The InChIKey is VDFPZGGUWLFUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38Cl2N4O3/c38-30-22-40-23-31(39)32(30)33-29(34(46-42-33)27-5-6-27)24-45-37-13-10-36(11-14-37,12-15-37)9-7-25-3-4-26-8-16-41-35(28(26)21-25)44-20-19-43-17-1-2-18-43/h3-4,8,16,21-23,27H,1-2,5-6,10-15,17-20,24H2.

What are the key properties of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[2-[1-(2-pyrrolidin-1-ylethoxy)isoquinolin-7-yl]ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole?

5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[2-[1-(2-pyrrolidin-1-ylethoxy)isoquinolin-7-yl]ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole has a molecular weight of 657.64 g/mol, XLogP of 8.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[2-[1-(2-pyrrolidin-1-ylethoxy)isoquinolin-7-yl]ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole is sourced from PubChem (CID 175950489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).