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

C35H42N4O6 — CID 145004469

IUPACtert-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
SMILESCOC[C@@H]1C(C(=O)OC)=CCN1c1nccc(-c2cccc(C)c2OCc2cc(C)c3c(c2)CCN(C(=O)OC(C)(C)C)C3)n1
InChIInChI=1S/C35H42N4O6/c1-22-9-8-10-26(29-11-14-36-33(37-29)39-16-13-27(32(40)43-7)30(39)21-42-6)31(22)44-20-24-17-23(2)28-19-38(15-12-25(28)18-24)34(41)45-35(3,4)5/h8-11,13-14,17-18,30H,12,15-16,19-21H2,1-7H3/t30-/m1/s1
InChIKeyKCHLYMMWFMNJAU-SSEXGKCCSA-N
MW614.74 g/mol
LogP5.57
Rot. Bonds8

About 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

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 (PubChem CID 145004469) has the molecular formula C35H42N4O6 and a molecular weight of 614.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID145004469
Molecular FormulaC35H42N4O6
Molecular Weight614.74 g/mol
Exact Mass614.31
IUPAC Nametert-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
SMILESCOC[C@@H]1C(C(=O)OC)=CCN1c1nccc(-c2cccc(C)c2OCc2cc(C)c3c(c2)CCN(C(=O)OC(C)(C)C)C3)n1
InChIInChI=1S/C35H42N4O6/c1-22-9-8-10-26(29-11-14-36-33(37-29)39-16-13-27(32(40)43-7)30(39)21-42-6)31(22)44-20-24-17-23(2)28-19-38(15-12-25(28)18-24)34(41)45-35(3,4)5/h8-11,13-14,17-18,30H,12,15-16,19-21H2,1-7H3/t30-/m1/s1
InChIKeyKCHLYMMWFMNJAU-SSEXGKCCSA-N
XLogP5.57
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.74
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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
(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-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
(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 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
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-[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 (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
(1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 118681753

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@@H]1C(C(=O)OC)=CCN1c1nccc(-c2cccc(C)c2OCc2cc(C)c3c(c2)CCN(C(=O)OC(C)(C)C)C3)n1.
What is the InChIKey of 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?
The InChIKey is KCHLYMMWFMNJAU-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H42N4O6/c1-22-9-8-10-26(29-11-14-36-33(37-29)39-16-13-27(32(40)43-7)30(39)21-42-6)31(22)44-20-24-17-23(2)28-19-38(15-12-25(28)18-24)34(41)45-35(3,4)5/h8-11,13-14,17-18,30H,12,15-16,19-21H2,1-7H3/t30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 614.74 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145004469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).