3-ethoxy-1-[4-[2-[(2-hexan-3-yl-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carbaldehyde

C35H47N3O4S — CID 145004422

About 3-ethoxy-1-[4-[2-[(2-hexan-3-yl-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carbaldehyde

3-ethoxy-1-[4-[2-[(2-hexan-3-yl-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carbaldehyde (PubChem CID 145004422) has the molecular formula C35H47N3O4S and a molecular weight of 605.85 g/mol. Its IUPAC name is 3-ethoxy-1-[4-[2-[(2-hexan-3-yl-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carbaldehyde.

Molecular Properties

• Compound Name: 3-ethoxy-1-[4-[2-[(2-hexan-3-yl-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carbaldehyde
• PubChem CID: 145004422
• Molecular Formula: C35H47N3O4S
• Molecular Weight: 605.85 g/mol
• Exact Mass: 605.33
• IUPAC Name: 3-ethoxy-1-[4-[2-[(2-hexan-3-yl-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carbaldehyde
• SMILES: CCCC(CC)N1CCc2cc(COc3ccc(C)cc3-c3csc(N4CCC(C=O)C(OCC)C4)n3)cc(OC)c2C1
• InChI: InChI=1S/C35H47N3O4S/c1-6-9-28(7-2)37-14-12-26-17-25(18-33(40-5)30(26)19-37)22-42-32-11-10-24(4)16-29(32)31-23-43-35(36-31)38-15-13-27(21-39)34(20-38)41-8-3/h10-11,16-18,21,23,27-28,34H,6-9,12-15,19-20,22H2,1-5H3
• InChIKey: FVXMQXZLGITICZ-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 64.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.85
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[4-[2-[(2-hexan-3-yl-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carbaldehyde?

The IUPAC name of 3-ethoxy-1-[4-[2-[(2-hexan-3-yl-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carbaldehyde (CID 145004422) is 3-ethoxy-1-[4-[2-[(2-hexan-3-yl-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carbaldehyde.

What is the SMILES notation for 3-ethoxy-1-[4-[2-[(2-hexan-3-yl-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carbaldehyde?

The canonical SMILES for 3-ethoxy-1-[4-[2-[(2-hexan-3-yl-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carbaldehyde is CCCC(CC)N1CCc2cc(COc3ccc(C)cc3-c3csc(N4CCC(C=O)C(OCC)C4)n3)cc(OC)c2C1.

What is the InChIKey of 3-ethoxy-1-[4-[2-[(2-hexan-3-yl-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carbaldehyde?

The InChIKey is FVXMQXZLGITICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O4S/c1-6-9-28(7-2)37-14-12-26-17-25(18-33(40-5)30(26)19-37)22-42-32-11-10-24(4)16-29(32)31-23-43-35(36-31)38-15-13-27(21-39)34(20-38)41-8-3/h10-11,16-18,21,23,27-28,34H,6-9,12-15,19-20,22H2,1-5H3.

What are the key properties of 3-ethoxy-1-[4-[2-[(2-hexan-3-yl-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carbaldehyde?

3-ethoxy-1-[4-[2-[(2-hexan-3-yl-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carbaldehyde has a molecular weight of 605.85 g/mol, XLogP of 7.07, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-1-[4-[2-[(2-hexan-3-yl-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carbaldehyde is sourced from PubChem (CID 145004422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).