tert-butyl (3R)-3-[6-[7-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyrazin-2-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate

C36H46N6O7 — CID 170021092

IUPACtert-butyl (3R)-3-[6-[7-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyrazin-2-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
SMILESCc1cn(C(=O)OC(C)(C)C)c2ncc(-c3cc4c(c([C@@H]5COCCN5C(=O)OC(C)(C)C)c3)CN(C(=O)N3C[C@H]5C[C@@H]3CO5)CC4)nc12
InChIInChI=1S/C36H46N6O7/c1-21-16-42(34(45)49-36(5,6)7)31-30(21)38-28(15-37-31)23-12-22-8-9-39(32(43)41-17-25-14-24(41)19-47-25)18-27(22)26(13-23)29-20-46-11-10-40(29)33(44)48-35(2,3)4/h12-13,15-16,24-25,29H,8-11,14,17-20H2,1-7H3/t24-,25-,29+/m1/s1
InChIKeyAVRVETCMEYHVDT-MIHVYDCKSA-N
MW674.80 g/mol
LogP5.45
Rot. Bonds2

About tert-butyl (3R)-3-[6-[7-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyrazin-2-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate

tert-butyl (3R)-3-[6-[7-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyrazin-2-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate (PubChem CID 170021092) has the molecular formula C36H46N6O7 and a molecular weight of 674.80 g/mol. Its IUPAC name is tert-butyl (3R)-3-[6-[7-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyrazin-2-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[6-[7-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyrazin-2-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
PubChem CID170021092
Molecular FormulaC36H46N6O7
Molecular Weight674.80 g/mol
Exact Mass674.34
IUPAC Nametert-butyl (3R)-3-[6-[7-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyrazin-2-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
SMILESCc1cn(C(=O)OC(C)(C)C)c2ncc(-c3cc4c(c([C@@H]5COCCN5C(=O)OC(C)(C)C)c3)CN(C(=O)N3C[C@H]5C[C@@H]3CO5)CC4)nc12
InChIInChI=1S/C36H46N6O7/c1-21-16-42(34(45)49-36(5,6)7)31-30(21)38-28(15-37-31)23-12-22-8-9-39(32(43)41-17-25-14-24(41)19-47-25)18-27(22)26(13-23)29-20-46-11-10-40(29)33(44)48-35(2,3)4/h12-13,15-16,24-25,29H,8-11,14,17-20H2,1-7H3/t24-,25-,29+/m1/s1
InChIKeyAVRVETCMEYHVDT-MIHVYDCKSA-N
XLogP5.45
TPSA128.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.80
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3R)-3-[6-[7-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyrazin-2-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[6-(7-methyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
CID 170020175
tert-butyl (3R)-3-[6-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
CID 164913145
tert-butyl (3R)-3-[2-(2-hydroxy-2-methylpropanoyl)-6-[5-(4-methylphenyl)sulfonyl-7-prop-1-en-2-ylpyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
CID 177072467
(3R)-3-[6-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylic acid
CID 174160685
tert-butyl (3R)-3-[2-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
CID 168972955
tert-butyl (3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(8-oxo-3-azabicyclo[3.2.1]octane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
CID 168973158
tert-butyl (3R)-3-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
CID 177072494
tert-butyl (3R)-3-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
CID 175915819
tert-butyl (3R)-3-[6-(3-ethyl-2-fluoro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
CID 170018700
tert-butyl (3R)-3-[6-chloro-2-[(3S)-3-fluoropyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
CID 168973100
[6-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methanone
CID 168973128
tert-butyl (3R)-3-[6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(8-oxo-3-azabicyclo[3.2.1]octane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
CID 168973251

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[6-[7-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyrazin-2-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[6-[7-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyrazin-2-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate (CID 170021092) is tert-butyl (3R)-3-[6-[7-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyrazin-2-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[6-[7-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyrazin-2-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[6-[7-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyrazin-2-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate is Cc1cn(C(=O)OC(C)(C)C)c2ncc(-c3cc4c(c([C@@H]5COCCN5C(=O)OC(C)(C)C)c3)CN(C(=O)N3C[C@H]5C[C@@H]3CO5)CC4)nc12.
What is the InChIKey of tert-butyl (3R)-3-[6-[7-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyrazin-2-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?
The InChIKey is AVRVETCMEYHVDT-MIHVYDCKSA-N. The full InChI is InChI=1S/C36H46N6O7/c1-21-16-42(34(45)49-36(5,6)7)31-30(21)38-28(15-37-31)23-12-22-8-9-39(32(43)41-17-25-14-24(41)19-47-25)18-27(22)26(13-23)29-20-46-11-10-40(29)33(44)48-35(2,3)4/h12-13,15-16,24-25,29H,8-11,14,17-20H2,1-7H3/t24-,25-,29+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[6-[7-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyrazin-2-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?
tert-butyl (3R)-3-[6-[7-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyrazin-2-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate has a molecular weight of 674.80 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[6-[7-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyrazin-2-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate is sourced from PubChem (CID 170021092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).