2-[(3S)-3-[4-[4-[(4-heptan-4-ylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate

C35H40N3O2S- — CID 58655758

IUPAC2-[(3S)-3-[4-[4-[(4-heptan-4-ylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
SMILESCCCC(CCC)c1ccc(CN(C)c2ccc(-c3csc([C@@H]4Cc5ccccc5CN4CC(=O)[O-])n3)cc2)cc1
InChIInChI=1S/C35H41N3O2S/c1-4-8-26(9-5-2)27-14-12-25(13-15-27)21-37(3)31-18-16-28(17-19-31)32-24-41-35(36-32)33-20-29-10-6-7-11-30(29)22-38(33)23-34(39)40/h6-7,10-19,24,26,33H,4-5,8-9,20-23H2,1-3H3,(H,39,40)/p-1/t33-/m0/s1
InChIKeyQJCZJFACDBZBCT-XIFFEERXSA-M
MW566.79 g/mol
LogP6.98
Rot. Bonds12

About 2-[(3S)-3-[4-[4-[(4-heptan-4-ylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate

2-[(3S)-3-[4-[4-[(4-heptan-4-ylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate (PubChem CID 58655758) has the molecular formula C35H40N3O2S- and a molecular weight of 566.79 g/mol. Its IUPAC name is 2-[(3S)-3-[4-[4-[(4-heptan-4-ylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate.

Molecular Properties

Compound Name2-[(3S)-3-[4-[4-[(4-heptan-4-ylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
PubChem CID58655758
Molecular FormulaC35H40N3O2S-
Molecular Weight566.79 g/mol
Exact Mass566.28
IUPAC Name2-[(3S)-3-[4-[4-[(4-heptan-4-ylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
SMILESCCCC(CCC)c1ccc(CN(C)c2ccc(-c3csc([C@@H]4Cc5ccccc5CN4CC(=O)[O-])n3)cc2)cc1
InChIInChI=1S/C35H41N3O2S/c1-4-8-26(9-5-2)27-14-12-25(13-15-27)21-37(3)31-18-16-28(17-19-31)32-24-41-35(36-32)33-20-29-10-6-7-11-30(29)22-38(33)23-34(39)40/h6-7,10-19,24,26,33H,4-5,8-9,20-23H2,1-3H3,(H,39,40)/p-1/t33-/m0/s1
InChIKeyQJCZJFACDBZBCT-XIFFEERXSA-M
XLogP6.98
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.79
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-3-[4-[4-[(4-heptan-4-ylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[4-[4-[(4-heptan-4-ylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
The IUPAC name of 2-[(3S)-3-[4-[4-[(4-heptan-4-ylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate (CID 58655758) is 2-[(3S)-3-[4-[4-[(4-heptan-4-ylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate.
What is the SMILES notation for 2-[(3S)-3-[4-[4-[(4-heptan-4-ylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
The canonical SMILES for 2-[(3S)-3-[4-[4-[(4-heptan-4-ylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate is CCCC(CCC)c1ccc(CN(C)c2ccc(-c3csc([C@@H]4Cc5ccccc5CN4CC(=O)[O-])n3)cc2)cc1.
What is the InChIKey of 2-[(3S)-3-[4-[4-[(4-heptan-4-ylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
The InChIKey is QJCZJFACDBZBCT-XIFFEERXSA-M. The full InChI is InChI=1S/C35H41N3O2S/c1-4-8-26(9-5-2)27-14-12-25(13-15-27)21-37(3)31-18-16-28(17-19-31)32-24-41-35(36-32)33-20-29-10-6-7-11-30(29)22-38(33)23-34(39)40/h6-7,10-19,24,26,33H,4-5,8-9,20-23H2,1-3H3,(H,39,40)/p-1/t33-/m0/s1.
What are the key properties of 2-[(3S)-3-[4-[4-[(4-heptan-4-ylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
2-[(3S)-3-[4-[4-[(4-heptan-4-ylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate has a molecular weight of 566.79 g/mol, XLogP of 6.98, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[4-[4-[(4-heptan-4-ylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate is sourced from PubChem (CID 58655758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).