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

C34H40N4O5 — CID 118681456

IUPACtert-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
SMILESCOC(=O)[C@]12C[C@H]1CN(c1nccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C(=O)OC(C)(C)C)C4)n1)C2
InChIInChI=1S/C34H40N4O5/c1-21-8-7-9-27(28-12-14-35-31(36-28)38-18-25-16-34(25,20-38)30(39)41-6)29(21)42-19-24-11-10-23-17-37(15-13-26(23)22(24)2)32(40)43-33(3,4)5/h7-12,14,25H,13,15-20H2,1-6H3/t25-,34-/m0/s1
InChIKeyIYYZWISDGHAICC-XDCSYDRFSA-N
MW584.72 g/mol
LogP5.63
Rot. Bonds6

About 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

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 (PubChem CID 118681456) has the molecular formula C34H40N4O5 and a molecular weight of 584.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID118681456
Molecular FormulaC34H40N4O5
Molecular Weight584.72 g/mol
Exact Mass584.30
IUPAC Nametert-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
SMILESCOC(=O)[C@]12C[C@H]1CN(c1nccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C(=O)OC(C)(C)C)C4)n1)C2
InChIInChI=1S/C34H40N4O5/c1-21-8-7-9-27(28-12-14-35-31(36-28)38-18-25-16-34(25,20-38)30(39)41-6)29(21)42-19-24-11-10-23-17-37(15-13-26(23)22(24)2)32(40)43-33(3,4)5/h7-12,14,25H,13,15-20H2,1-6H3/t25-,34-/m0/s1
InChIKeyIYYZWISDGHAICC-XDCSYDRFSA-N
XLogP5.63
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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
methyl (1R,5R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 118681570
(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 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
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
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 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
tert-butyl (3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylate
CID 118681735
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
methyl (1R)-3-[6-[3-methyl-2-[(6-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 146351040
methyl (1R,5R)-3-[6-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 118681571

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]12C[C@H]1CN(c1nccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C(=O)OC(C)(C)C)C4)n1)C2.
What is the InChIKey of 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?
The InChIKey is IYYZWISDGHAICC-XDCSYDRFSA-N. The full InChI is InChI=1S/C34H40N4O5/c1-21-8-7-9-27(28-12-14-35-31(36-28)38-18-25-16-34(25,20-38)30(39)41-6)29(21)42-19-24-11-10-23-17-37(15-13-26(23)22(24)2)32(40)43-33(3,4)5/h7-12,14,25H,13,15-20H2,1-6H3/t25-,34-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 584.72 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118681456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).