tert-butyl 6-[[2-[2-[(3S)-3-methoxycarbonyl-3-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C33H41N3O5S — CID 145004474

IUPACtert-butyl 6-[[2-[2-[(3S)-3-methoxycarbonyl-3-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)[C@@]1(C)CCN(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C(=O)OC(C)(C)C)C4)cs2)C1
InChIInChI=1S/C33H41N3O5S/c1-21-8-11-28(26(16-21)27-19-42-30(34-27)36-15-13-33(6,20-36)29(37)39-7)40-18-24-10-9-23-17-35(14-12-25(23)22(24)2)31(38)41-32(3,4)5/h8-11,16,19H,12-15,17-18,20H2,1-7H3/t33-/m0/s1
InChIKeyWLKDPQHHXLJBNA-XIFFEERXSA-N
MW591.77 g/mol
LogP6.69
Rot. Bonds6

About tert-butyl 6-[[2-[2-[(3S)-3-methoxycarbonyl-3-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[[2-[2-[(3S)-3-methoxycarbonyl-3-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 145004474) has the molecular formula C33H41N3O5S and a molecular weight of 591.77 g/mol. Its IUPAC name is tert-butyl 6-[[2-[2-[(3S)-3-methoxycarbonyl-3-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[2-[2-[(3S)-3-methoxycarbonyl-3-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID145004474
Molecular FormulaC33H41N3O5S
Molecular Weight591.77 g/mol
Exact Mass591.28
IUPAC Nametert-butyl 6-[[2-[2-[(3S)-3-methoxycarbonyl-3-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)[C@@]1(C)CCN(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C(=O)OC(C)(C)C)C4)cs2)C1
InChIInChI=1S/C33H41N3O5S/c1-21-8-11-28(26(16-21)27-19-42-30(34-27)36-15-13-33(6,20-36)29(37)39-7)40-18-24-10-9-23-17-35(14-12-25(23)22(24)2)31(38)41-32(3,4)5/h8-11,16,19H,12-15,17-18,20H2,1-7H3/t33-/m0/s1
InChIKeyWLKDPQHHXLJBNA-XIFFEERXSA-N
XLogP6.69
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.77
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 6-[[2-[2-[(3S)-3-methoxycarbonyl-3-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 7-[[2-[2-[(3R,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 118681447
tert-butyl 6-[[2-[6-[(1R,6S)-6-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]-2-pyridinyl]phenoxy]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118681357
3-[4-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
CID 145004397
tert-butyl 6-[[2-[6-[(1R,5R)-1-methoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-4-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118681378
(1R,6S)-3-[4-[2-[[3-(1,4-dioxan-2-ylmethyl)-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
CID 118680968
tert-butyl 6-[[2-[2-[(1R,5R)-1-methoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]-6-methylphenoxy]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118681456
tert-butyl 6-[[2-[2-[(6S)-6-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118681401
tert-butyl 5-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;propane
CID 145043081
8-[4-[2-[(2,4-dimethylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 130215061
tert-butyl 1-[4-[2-[(5-fluoro-8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate;ethanol
CID 145004561
(5R)-3-[4-[2-[[4-(3-hydroxy-3-methylpiperidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 130215199
[4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone;formic acid
CID 144532186

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[2-[2-[(3S)-3-methoxycarbonyl-3-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[[2-[2-[(3S)-3-methoxycarbonyl-3-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 145004474) is tert-butyl 6-[[2-[2-[(3S)-3-methoxycarbonyl-3-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[2-[2-[(3S)-3-methoxycarbonyl-3-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[2-[2-[(3S)-3-methoxycarbonyl-3-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)[C@@]1(C)CCN(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C(=O)OC(C)(C)C)C4)cs2)C1.
What is the InChIKey of tert-butyl 6-[[2-[2-[(3S)-3-methoxycarbonyl-3-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is WLKDPQHHXLJBNA-XIFFEERXSA-N. The full InChI is InChI=1S/C33H41N3O5S/c1-21-8-11-28(26(16-21)27-19-42-30(34-27)36-15-13-33(6,20-36)29(37)39-7)40-18-24-10-9-23-17-35(14-12-25(23)22(24)2)31(38)41-32(3,4)5/h8-11,16,19H,12-15,17-18,20H2,1-7H3/t33-/m0/s1.
What are the key properties of tert-butyl 6-[[2-[2-[(3S)-3-methoxycarbonyl-3-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[[2-[2-[(3S)-3-methoxycarbonyl-3-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 591.77 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[2-[2-[(3S)-3-methoxycarbonyl-3-methylpyrrolidin-1-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 145004474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).