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

C40H53N3O6 — CID 118681509

IUPACtert-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
SMILESCO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C(=O)OC(C)(C)C)CC4)n2)CC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C40H53N3O6/c1-26-12-10-13-31(33-14-11-15-35(41-33)43-23-20-32(34(24-43)46-9)37(44)48-39(3,4)5)36(26)47-25-29-17-16-28-18-21-42(22-19-30(28)27(29)2)38(45)49-40(6,7)8/h10-17,32,34H,18-25H2,1-9H3/t32-,34-/m1/s1
InChIKeyGOOPBRRTOBGOQE-ZFEZZJPFSA-N
MW671.88 g/mol
LogP7.46
Rot. Bonds7

About 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

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 (PubChem CID 118681509) has the molecular formula C40H53N3O6 and a molecular weight of 671.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID118681509
Molecular FormulaC40H53N3O6
Molecular Weight671.88 g/mol
Exact Mass671.39
IUPAC Nametert-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
SMILESCO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C(=O)OC(C)(C)C)CC4)n2)CC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C40H53N3O6/c1-26-12-10-13-31(33-14-11-15-35(41-33)43-23-20-32(34(24-43)46-9)37(44)48-39(3,4)5)36(26)47-25-29-17-16-28-18-21-42(22-19-30(28)27(29)2)38(45)49-40(6,7)8/h10-17,32,34H,18-25H2,1-9H3/t32-,34-/m1/s1
InChIKeyGOOPBRRTOBGOQE-ZFEZZJPFSA-N
XLogP7.46
TPSA90.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.88
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H]1CN(c2cccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C(=O)OC(C)(C)C)CC4)n2)CC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is GOOPBRRTOBGOQE-ZFEZZJPFSA-N. The full InChI is InChI=1S/C40H53N3O6/c1-26-12-10-13-31(33-14-11-15-35(41-33)43-23-20-32(34(24-43)46-9)37(44)48-39(3,4)5)36(26)47-25-29-17-16-28-18-21-42(22-19-30(28)27(29)2)38(45)49-40(6,7)8/h10-17,32,34H,18-25H2,1-9H3/t32-,34-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 671.88 g/mol, XLogP of 7.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118681509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).