tert-butyl 6-[[2-chloro-6-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]phenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C36H42ClN3O6 — CID 118681499

IUPACtert-butyl 6-[[2-chloro-6-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]phenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC[C@H]1N(c2cccc(-c3cccc(Cl)c3OCc3cc(C)c4c(c3)CCN(C(=O)OC(C)(C)C)C4)n2)C[C@@H]2C[C@@]21C(=O)OC
InChIInChI=1S/C36H42ClN3O6/c1-22-15-23(16-24-13-14-39(19-27(22)24)34(42)46-35(2,3)4)20-45-32-26(9-7-10-28(32)37)29-11-8-12-31(38-29)40-18-25-17-36(25,33(41)44-6)30(40)21-43-5/h7-12,15-16,25,30H,13-14,17-21H2,1-6H3/t25-,30+,36+/m0/s1
InChIKeyIPZFOWFKXFQEDS-IQVNUPNUSA-N
MW648.20 g/mol
LogP6.60
Rot. Bonds8

About tert-butyl 6-[[2-chloro-6-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]phenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[[2-chloro-6-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]phenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 118681499) has the molecular formula C36H42ClN3O6 and a molecular weight of 648.20 g/mol. Its IUPAC name is tert-butyl 6-[[2-chloro-6-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]phenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[2-chloro-6-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]phenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID118681499
Molecular FormulaC36H42ClN3O6
Molecular Weight648.20 g/mol
Exact Mass647.28
IUPAC Nametert-butyl 6-[[2-chloro-6-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]phenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC[C@H]1N(c2cccc(-c3cccc(Cl)c3OCc3cc(C)c4c(c3)CCN(C(=O)OC(C)(C)C)C4)n2)C[C@@H]2C[C@@]21C(=O)OC
InChIInChI=1S/C36H42ClN3O6/c1-22-15-23(16-24-13-14-39(19-27(22)24)34(42)46-35(2,3)4)20-45-32-26(9-7-10-28(32)37)29-11-8-12-31(38-29)40-18-25-17-36(25,33(41)44-6)30(40)21-43-5/h7-12,15-16,25,30H,13-14,17-21H2,1-6H3/t25-,30+,36+/m0/s1
InChIKeyIPZFOWFKXFQEDS-IQVNUPNUSA-N
XLogP6.60
TPSA90.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.20
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 6-[[2-chloro-6-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]phenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 7-[[2-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118681463
tert-butyl 6-fluoro-8-[[2-[6-[(1R,2S)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 163513934
(1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 146350872
tert-butyl (5S)-7-[[2-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 118681467
methyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(7-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 118681632
(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
(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
(2S,3R)-1-[6-[2-[[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid
CID 146351022
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
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-[6-[(2R)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-[[2-[6-[(2S)-2-(ethoxymethyl)-3-methoxycarbonyl-2,5-dihydropyrrol-1-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane
CID 145004417
tert-butyl 6-[[2-[2-[(2S)-3-methoxycarbonyl-2-(methoxymethyl)-2,5-dihydropyrrol-1-yl]pyrimidin-4-yl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 145004469

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[2-chloro-6-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]phenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[[2-chloro-6-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]phenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 118681499) is tert-butyl 6-[[2-chloro-6-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]phenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[2-chloro-6-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]phenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[2-chloro-6-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]phenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC[C@H]1N(c2cccc(-c3cccc(Cl)c3OCc3cc(C)c4c(c3)CCN(C(=O)OC(C)(C)C)C4)n2)C[C@@H]2C[C@@]21C(=O)OC.
What is the InChIKey of tert-butyl 6-[[2-chloro-6-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]phenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is IPZFOWFKXFQEDS-IQVNUPNUSA-N. The full InChI is InChI=1S/C36H42ClN3O6/c1-22-15-23(16-24-13-14-39(19-27(22)24)34(42)46-35(2,3)4)20-45-32-26(9-7-10-28(32)37)29-11-8-12-31(38-29)40-18-25-17-36(25,33(41)44-6)30(40)21-43-5/h7-12,15-16,25,30H,13-14,17-21H2,1-6H3/t25-,30+,36+/m0/s1.
What are the key properties of tert-butyl 6-[[2-chloro-6-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]phenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[[2-chloro-6-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]phenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 648.20 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[2-chloro-6-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]phenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 118681499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).