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

C38H51N3O6S — CID 118681447

IUPACtert-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
SMILESCO[C@H]1CN(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C(=O)OC(C)(C)C)CC4)cs2)CC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C38H51N3O6S/c1-24-10-13-32(45-22-27-12-11-26-14-17-40(18-15-28(26)25(27)2)36(43)47-38(6,7)8)30(20-24)31-23-48-35(39-31)41-19-16-29(33(21-41)44-9)34(42)46-37(3,4)5/h10-13,20,23,29,33H,14-19,21-22H2,1-9H3/t29-,33+/m1/s1
InChIKeyKBMUTJYGOMVRKK-CPBHLAHYSA-N
MW677.91 g/mol
LogP7.52
Rot. Bonds7

About 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

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 (PubChem CID 118681447) has the molecular formula C38H51N3O6S and a molecular weight of 677.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID118681447
Molecular FormulaC38H51N3O6S
Molecular Weight677.91 g/mol
Exact Mass677.35
IUPAC Nametert-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
SMILESCO[C@H]1CN(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C(=O)OC(C)(C)C)CC4)cs2)CC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C38H51N3O6S/c1-24-10-13-32(45-22-27-12-11-26-14-17-40(18-15-28(26)25(27)2)36(43)47-38(6,7)8)30(20-24)31-23-48-35(39-31)41-19-16-29(33(21-41)44-9)34(42)46-37(3,4)5/h10-13,20,23,29,33H,14-19,21-22H2,1-9H3/t29-,33+/m1/s1
InChIKeyKBMUTJYGOMVRKK-CPBHLAHYSA-N
XLogP7.52
TPSA90.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.91
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@H]1CN(c2nc(-c3cc(C)ccc3OCc3ccc4c(c3C)CCN(C(=O)OC(C)(C)C)CC4)cs2)CC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is KBMUTJYGOMVRKK-CPBHLAHYSA-N. The full InChI is InChI=1S/C38H51N3O6S/c1-24-10-13-32(45-22-27-12-11-26-14-17-40(18-15-28(26)25(27)2)36(43)47-38(6,7)8)30(20-24)31-23-48-35(39-31)41-19-16-29(33(21-41)44-9)34(42)46-37(3,4)5/h10-13,20,23,29,33H,14-19,21-22H2,1-9H3/t29-,33+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 677.91 g/mol, XLogP of 7.52, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118681447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).