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

C36H43N3O5 — CID 118681357

IUPACtert-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
SMILESCCOC(=O)[C@@]12CCN(c3cccc(-c4ccccc4OCc4ccc5c(c4C)CCN(C(=O)OC(C)(C)C)C5)n3)C[C@@H]1C2
InChIInChI=1S/C36H43N3O5/c1-6-42-33(40)36-17-19-38(22-27(36)20-36)32-13-9-11-30(37-32)29-10-7-8-12-31(29)43-23-26-15-14-25-21-39(18-16-28(25)24(26)2)34(41)44-35(3,4)5/h7-15,27H,6,16-23H2,1-5H3/t27-,36+/m0/s1
InChIKeyDWXWRFUHMBEFCO-HGGZLQRRSA-N
MW597.76 g/mol
LogP6.71
Rot. Bonds7

About 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

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 (PubChem CID 118681357) has the molecular formula C36H43N3O5 and a molecular weight of 597.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID118681357
Molecular FormulaC36H43N3O5
Molecular Weight597.76 g/mol
Exact Mass597.32
IUPAC Nametert-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
SMILESCCOC(=O)[C@@]12CCN(c3cccc(-c4ccccc4OCc4ccc5c(c4C)CCN(C(=O)OC(C)(C)C)C5)n3)C[C@@H]1C2
InChIInChI=1S/C36H43N3O5/c1-6-42-33(40)36-17-19-38(22-27(36)20-36)32-13-9-11-30(37-32)29-10-7-8-12-31(29)43-23-26-15-14-25-21-39(18-16-28(25)24(26)2)34(41)44-35(3,4)5/h7-15,27H,6,16-23H2,1-5H3/t27-,36+/m0/s1
InChIKeyDWXWRFUHMBEFCO-HGGZLQRRSA-N
XLogP6.71
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-[[2-[6-[(1R,6S)-6-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118681358
(1R,6S)-3-[6-[2-[[2-[(Z)-3,4-bis(methylideneamino)pent-3-en-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
CID 118687086
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
(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 146351018
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
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
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
(1R,5R)-3-[6-[3-methyl-2-[[8-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 146351013
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
(3R,4S)-1-[6-[2-[[2-[[(2R)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-methylpiperidine-4-carboxylic acid
CID 121366857
(1R,6S)-3-[6-[2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid;(3S,4R)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3R,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[6-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 162059224

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@]12CCN(c3cccc(-c4ccccc4OCc4ccc5c(c4C)CCN(C(=O)OC(C)(C)C)C5)n3)C[C@@H]1C2.
What is the InChIKey of 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?
The InChIKey is DWXWRFUHMBEFCO-HGGZLQRRSA-N. The full InChI is InChI=1S/C36H43N3O5/c1-6-42-33(40)36-17-19-38(22-27(36)20-36)32-13-9-11-30(37-32)29-10-7-8-12-31(29)43-23-26-15-14-25-21-39(18-16-28(25)24(26)2)34(41)44-35(3,4)5/h7-15,27H,6,16-23H2,1-5H3/t27-,36+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 597.76 g/mol, XLogP of 6.71, 7 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,6S)-6-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]-2-pyridinyl]phenoxy]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 118681357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).