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

C35H41N3O5 — CID 118681378

IUPACtert-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
SMILESCOC(=O)[C@]12C[C@H]1CN(c1cccc(-c3cc(C)ccc3OCc3cc(C)c4c(c3)CCN(C(=O)OC(C)(C)C)C4)n1)C2
InChIInChI=1S/C35H41N3O5/c1-22-10-11-30(27(14-22)29-8-7-9-31(36-29)38-18-26-17-35(26,21-38)32(39)41-6)42-20-24-15-23(2)28-19-37(13-12-25(28)16-24)33(40)43-34(3,4)5/h7-11,14-16,26H,12-13,17-21H2,1-6H3/t26-,35-/m0/s1
InChIKeyRJLXFVGOGJOCHZ-CYFIQEHSSA-N
MW583.73 g/mol
LogP6.24
Rot. Bonds6

About 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

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 (PubChem CID 118681378) has the molecular formula C35H41N3O5 and a molecular weight of 583.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID118681378
Molecular FormulaC35H41N3O5
Molecular Weight583.73 g/mol
Exact Mass583.30
IUPAC Nametert-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
SMILESCOC(=O)[C@]12C[C@H]1CN(c1cccc(-c3cc(C)ccc3OCc3cc(C)c4c(c3)CCN(C(=O)OC(C)(C)C)C4)n1)C2
InChIInChI=1S/C35H41N3O5/c1-22-10-11-30(27(14-22)29-8-7-9-31(36-29)38-18-26-17-35(26,21-38)32(39)41-6)42-20-24-15-23(2)28-19-37(13-12-25(28)16-24)33(40)43-34(3,4)5/h7-11,14-16,26H,12-13,17-21H2,1-6H3/t26-,35-/m0/s1
InChIKeyRJLXFVGOGJOCHZ-CYFIQEHSSA-N
XLogP6.24
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]12C[C@H]1CN(c1cccc(-c3cc(C)ccc3OCc3cc(C)c4c(c3)CCN(C(=O)OC(C)(C)C)C4)n1)C2.
What is the InChIKey of 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?
The InChIKey is RJLXFVGOGJOCHZ-CYFIQEHSSA-N. The full InChI is InChI=1S/C35H41N3O5/c1-22-10-11-30(27(14-22)29-8-7-9-31(36-29)38-18-26-17-35(26,21-38)32(39)41-6)42-20-24-15-23(2)28-19-37(13-12-25(28)16-24)33(40)43-34(3,4)5/h7-11,14-16,26H,12-13,17-21H2,1-6H3/t26-,35-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 583.73 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118681378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).