[(2S,3R)-2,3-dimethyl-1-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanediol

C28H35N3O3S — CID 146351036

IUPAC[(2S,3R)-2,3-dimethyl-1-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanediol
SMILESCc1cc(COc2c(C)cccc2-c2csc(N3CC[C@@](C)(C(O)O)[C@@H]3C)n2)cc2c1CNCC2
InChIInChI=1S/C28H35N3O3S/c1-17-6-5-7-22(24-16-35-27(30-24)31-11-9-28(4,19(31)3)26(32)33)25(17)34-15-20-12-18(2)23-14-29-10-8-21(23)13-20/h5-7,12-13,16,19,26,29,32-33H,8-11,14-15H2,1-4H3/t19-,28+/m0/s1
InChIKeyKYCSGRZIMUTMNG-HMILPKGGSA-N
MW493.67 g/mol
LogP4.57
Rot. Bonds6

About [(2S,3R)-2,3-dimethyl-1-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanediol

[(2S,3R)-2,3-dimethyl-1-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanediol (PubChem CID 146351036) has the molecular formula C28H35N3O3S and a molecular weight of 493.67 g/mol. Its IUPAC name is [(2S,3R)-2,3-dimethyl-1-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanediol.

Molecular Properties

Compound Name[(2S,3R)-2,3-dimethyl-1-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanediol
PubChem CID146351036
Molecular FormulaC28H35N3O3S
Molecular Weight493.67 g/mol
Exact Mass493.24
IUPAC Name[(2S,3R)-2,3-dimethyl-1-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanediol
SMILESCc1cc(COc2c(C)cccc2-c2csc(N3CC[C@@](C)(C(O)O)[C@@H]3C)n2)cc2c1CNCC2
InChIInChI=1S/C28H35N3O3S/c1-17-6-5-7-22(24-16-35-27(30-24)31-11-9-28(4,19(31)3)26(32)33)25(17)34-15-20-12-18(2)23-14-29-10-8-21(23)13-20/h5-7,12-13,16,19,26,29,32-33H,8-11,14-15H2,1-4H3/t19-,28+/m0/s1
InChIKeyKYCSGRZIMUTMNG-HMILPKGGSA-N
XLogP4.57
TPSA77.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2,3-dimethyl-1-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanediol?
The IUPAC name of [(2S,3R)-2,3-dimethyl-1-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanediol (CID 146351036) is [(2S,3R)-2,3-dimethyl-1-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanediol.
What is the SMILES notation for [(2S,3R)-2,3-dimethyl-1-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanediol?
The canonical SMILES for [(2S,3R)-2,3-dimethyl-1-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanediol is Cc1cc(COc2c(C)cccc2-c2csc(N3CC[C@@](C)(C(O)O)[C@@H]3C)n2)cc2c1CNCC2.
What is the InChIKey of [(2S,3R)-2,3-dimethyl-1-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanediol?
The InChIKey is KYCSGRZIMUTMNG-HMILPKGGSA-N. The full InChI is InChI=1S/C28H35N3O3S/c1-17-6-5-7-22(24-16-35-27(30-24)31-11-9-28(4,19(31)3)26(32)33)25(17)34-15-20-12-18(2)23-14-29-10-8-21(23)13-20/h5-7,12-13,16,19,26,29,32-33H,8-11,14-15H2,1-4H3/t19-,28+/m0/s1.
What are the key properties of [(2S,3R)-2,3-dimethyl-1-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanediol?
[(2S,3R)-2,3-dimethyl-1-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanediol has a molecular weight of 493.67 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2,3-dimethyl-1-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]methanediol is sourced from PubChem (CID 146351036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).