tert-butyl (5S)-8-[[2-chloro-6-[2-[(3R,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-1,3-thiazol-4-yl]phenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C37H48ClN3O6S — CID 118681513

IUPACtert-butyl (5S)-8-[[2-chloro-6-[2-[(3R,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-1,3-thiazol-4-yl]phenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCO[C@H]1CN(c2nc(-c3cccc(Cl)c3OCc3ccc4c(c3)CCN(C(=O)OC(C)(C)C)C[C@H]4C)cs2)CC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C37H48ClN3O6S/c1-23-19-41(35(43)47-37(5,6)7)16-14-25-18-24(12-13-26(23)25)21-45-32-27(10-9-11-29(32)38)30-22-48-34(39-30)40-17-15-28(31(20-40)44-8)33(42)46-36(2,3)4/h9-13,18,22-23,28,31H,14-17,19-21H2,1-8H3/t23-,28-,31+/m1/s1
InChIKeyITDUIPYOQBIZQU-JUJMZJBPSA-N
MW698.33 g/mol
LogP8.12
Rot. Bonds7

About tert-butyl (5S)-8-[[2-chloro-6-[2-[(3R,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-1,3-thiazol-4-yl]phenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl (5S)-8-[[2-chloro-6-[2-[(3R,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-1,3-thiazol-4-yl]phenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 118681513) has the molecular formula C37H48ClN3O6S and a molecular weight of 698.33 g/mol. Its IUPAC name is tert-butyl (5S)-8-[[2-chloro-6-[2-[(3R,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-1,3-thiazol-4-yl]phenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-8-[[2-chloro-6-[2-[(3R,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-1,3-thiazol-4-yl]phenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID118681513
Molecular FormulaC37H48ClN3O6S
Molecular Weight698.33 g/mol
Exact Mass697.30
IUPAC Nametert-butyl (5S)-8-[[2-chloro-6-[2-[(3R,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-1,3-thiazol-4-yl]phenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCO[C@H]1CN(c2nc(-c3cccc(Cl)c3OCc3ccc4c(c3)CCN(C(=O)OC(C)(C)C)C[C@H]4C)cs2)CC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C37H48ClN3O6S/c1-23-19-41(35(43)47-37(5,6)7)16-14-25-18-24(12-13-26(23)25)21-45-32-27(10-9-11-29(32)38)30-22-48-34(39-30)40-17-15-28(31(20-40)44-8)33(42)46-36(2,3)4/h9-13,18,22-23,28,31H,14-17,19-21H2,1-8H3/t23-,28-,31+/m1/s1
InChIKeyITDUIPYOQBIZQU-JUJMZJBPSA-N
XLogP8.12
TPSA90.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.33
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (5S)-8-[[2-chloro-6-[2-[(3R,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-1,3-thiazol-4-yl]phenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (5R)-8-[[2-chloro-6-[2-[(3R,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-1,3-thiazol-4-yl]phenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 118681518
tert-butyl (3R,4R)-1-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate
CID 118681250
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
(3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
CID 118681145
tert-butyl 6-fluoro-8-[[2-methyl-6-[2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]phenoxy]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 145004589
tert-butyl 7-[[2-[6-[(3S,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 118681509
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
1-[4-[3-chloro-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid
CID 145004622
tert-butyl (3S,4S)-3-methoxy-1-[6-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylate
CID 118681718
(3R,4R)-1-[6-[2-[[5,5-dimethyl-3-(oxan-4-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[2-[[5,5-dimethyl-3-(oxan-4-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
CID 158169972
tert-butyl (3R,4R)-3-methoxy-1-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate;tert-butyl (3S,4S)-3-methoxy-1-[6-[3-methyl-2-[(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate;tert-butyl (3S,4S)-3-methoxy-1-[6-[3-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate;tert-butyl (3R,4R)-3-methoxy-1-[6-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylmethoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate
CID 159131144
tert-butyl 7-[[2-[6-[(3S,4S)-3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 118681524

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-8-[[2-chloro-6-[2-[(3R,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-1,3-thiazol-4-yl]phenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl (5S)-8-[[2-chloro-6-[2-[(3R,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-1,3-thiazol-4-yl]phenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 118681513) is tert-butyl (5S)-8-[[2-chloro-6-[2-[(3R,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-1,3-thiazol-4-yl]phenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl (5S)-8-[[2-chloro-6-[2-[(3R,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-1,3-thiazol-4-yl]phenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl (5S)-8-[[2-chloro-6-[2-[(3R,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-1,3-thiazol-4-yl]phenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CO[C@H]1CN(c2nc(-c3cccc(Cl)c3OCc3ccc4c(c3)CCN(C(=O)OC(C)(C)C)C[C@H]4C)cs2)CC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (5S)-8-[[2-chloro-6-[2-[(3R,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-1,3-thiazol-4-yl]phenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is ITDUIPYOQBIZQU-JUJMZJBPSA-N. The full InChI is InChI=1S/C37H48ClN3O6S/c1-23-19-41(35(43)47-37(5,6)7)16-14-25-18-24(12-13-26(23)25)21-45-32-27(10-9-11-29(32)38)30-22-48-34(39-30)40-17-15-28(31(20-40)44-8)33(42)46-36(2,3)4/h9-13,18,22-23,28,31H,14-17,19-21H2,1-8H3/t23-,28-,31+/m1/s1.
What are the key properties of tert-butyl (5S)-8-[[2-chloro-6-[2-[(3R,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-1,3-thiazol-4-yl]phenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl (5S)-8-[[2-chloro-6-[2-[(3R,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-1,3-thiazol-4-yl]phenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 698.33 g/mol, XLogP of 8.12, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-8-[[2-chloro-6-[2-[(3R,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-1,3-thiazol-4-yl]phenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 118681513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).