[3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone;ethane

C39H51N3O2S — CID 170731926

About [3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone;ethane

[3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone;ethane (PubChem CID 170731926) has the molecular formula C39H51N3O2S and a molecular weight of 625.92 g/mol. Its IUPAC name is [3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone;ethane.

Molecular Properties

• Compound Name: [3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone;ethane
• PubChem CID: 170731926
• Molecular Formula: C39H51N3O2S
• Molecular Weight: 625.92 g/mol
• Exact Mass: 625.37
• IUPAC Name: [3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone;ethane
• SMILES: C#Cc1nc(C(=O)N2C(CCCC)Cc3cc(OC)ccc3C2c2ccc(NC3(C)CC4CC(C)CC(C4)C3)cc2)cs1.CC
• InChI: InChI=1S/C37H45N3O2S.C2H6/c1-6-8-9-30-19-28-20-31(42-5)14-15-32(28)35(40(30)36(41)33-23-43-34(7-2)38-33)27-10-12-29(13-11-27)39-37(4)21-25-16-24(3)17-26(18-25)22-37;1-2/h2,10-15,20,23-26,30,35,39H,6,8-9,16-19,21-22H2,1,3-5H3;1-2H3
• InChIKey: ISOKCIATGIXKST-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.92
LogP ≤ 5	9.52
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-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone;ethane?

The IUPAC name of [3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone;ethane (CID 170731926) is [3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone;ethane.

What is the SMILES notation for [3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone;ethane?

The canonical SMILES for [3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone;ethane is C#Cc1nc(C(=O)N2C(CCCC)Cc3cc(OC)ccc3C2c2ccc(NC3(C)CC4CC(C)CC(C4)C3)cc2)cs1.CC.

What is the InChIKey of [3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone;ethane?

The InChIKey is ISOKCIATGIXKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3O2S.C2H6/c1-6-8-9-30-19-28-20-31(42-5)14-15-32(28)35(40(30)36(41)33-23-43-34(7-2)38-33)27-10-12-29(13-11-27)39-37(4)21-25-16-24(3)17-26(18-25)22-37;1-2/h2,10-15,20,23-26,30,35,39H,6,8-9,16-19,21-22H2,1,3-5H3;1-2H3.

What are the key properties of [3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone;ethane?

[3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone;ethane has a molecular weight of 625.92 g/mol, XLogP of 9.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone;ethane is sourced from PubChem (CID 170731926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).