[3-butyl-6-methoxy-1-[4-(3-tricyclo[3.3.1.03,7]nonanylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethynyl-1,3-thiazol-2-yl)methanone

C35H39N3O2S — CID 170731922

About [3-butyl-6-methoxy-1-[4-(3-tricyclo[3.3.1.03,7]nonanylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethynyl-1,3-thiazol-2-yl)methanone

[3-butyl-6-methoxy-1-[4-(3-tricyclo[3.3.1.03,7]nonanylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethynyl-1,3-thiazol-2-yl)methanone (PubChem CID 170731922) has the molecular formula C35H39N3O2S and a molecular weight of 565.78 g/mol. Its IUPAC name is [3-butyl-6-methoxy-1-[4-(3-tricyclo[3.3.1.03,7]nonanylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethynyl-1,3-thiazol-2-yl)methanone.

Molecular Properties

• Compound Name: [3-butyl-6-methoxy-1-[4-(3-tricyclo[3.3.1.03,7]nonanylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethynyl-1,3-thiazol-2-yl)methanone
• PubChem CID: 170731922
• Molecular Formula: C35H39N3O2S
• Molecular Weight: 565.78 g/mol
• Exact Mass: 565.28
• IUPAC Name: [3-butyl-6-methoxy-1-[4-(3-tricyclo[3.3.1.03,7]nonanylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethynyl-1,3-thiazol-2-yl)methanone
• SMILES: C#Cc1csc(C(=O)N2C(CCCC)Cc3cc(OC)ccc3C2c2ccc(NC34CC5CC(CC3C5)C4)cc2)n1
• InChI: InChI=1S/C35H39N3O2S/c1-4-6-7-29-17-25-18-30(40-3)12-13-31(25)32(38(29)34(39)33-36-27(5-2)21-41-33)24-8-10-28(11-9-24)37-35-19-22-14-23(20-35)16-26(35)15-22/h2,8-13,18,21-23,26,29,32,37H,4,6-7,14-17,19-20H2,1,3H3
• InChIKey: JFXXZRQKWJFOSF-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.78
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-butyl-6-methoxy-1-[4-(3-tricyclo[3.3.1.03,7]nonanylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethynyl-1,3-thiazol-2-yl)methanone?

The IUPAC name of [3-butyl-6-methoxy-1-[4-(3-tricyclo[3.3.1.03,7]nonanylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethynyl-1,3-thiazol-2-yl)methanone (CID 170731922) is [3-butyl-6-methoxy-1-[4-(3-tricyclo[3.3.1.03,7]nonanylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethynyl-1,3-thiazol-2-yl)methanone.

What is the SMILES notation for [3-butyl-6-methoxy-1-[4-(3-tricyclo[3.3.1.03,7]nonanylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethynyl-1,3-thiazol-2-yl)methanone?

The canonical SMILES for [3-butyl-6-methoxy-1-[4-(3-tricyclo[3.3.1.03,7]nonanylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethynyl-1,3-thiazol-2-yl)methanone is C#Cc1csc(C(=O)N2C(CCCC)Cc3cc(OC)ccc3C2c2ccc(NC34CC5CC(CC3C5)C4)cc2)n1.

What is the InChIKey of [3-butyl-6-methoxy-1-[4-(3-tricyclo[3.3.1.03,7]nonanylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethynyl-1,3-thiazol-2-yl)methanone?

The InChIKey is JFXXZRQKWJFOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O2S/c1-4-6-7-29-17-25-18-30(40-3)12-13-31(25)32(38(29)34(39)33-36-27(5-2)21-41-33)24-8-10-28(11-9-24)37-35-19-22-14-23(20-35)16-26(35)15-22/h2,8-13,18,21-23,26,29,32,37H,4,6-7,14-17,19-20H2,1,3H3.

What are the key properties of [3-butyl-6-methoxy-1-[4-(3-tricyclo[3.3.1.03,7]nonanylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethynyl-1,3-thiazol-2-yl)methanone?

[3-butyl-6-methoxy-1-[4-(3-tricyclo[3.3.1.03,7]nonanylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethynyl-1,3-thiazol-2-yl)methanone has a molecular weight of 565.78 g/mol, XLogP of 7.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-6-methoxy-1-[4-(3-tricyclo[3.3.1.03,7]nonanylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethynyl-1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 170731922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).