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

C34H41N5O5 — CID 168973158

IUPACtert-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
SMILESCc1c[nH]c2ncc(-c3cc4c(c([C@@H]5COCCN5C(=O)OC(C)(C)C)c3)CN(C(=O)N3CC5CCC(C3)C5=O)CC4)cc12
InChIInChI=1S/C34H41N5O5/c1-20-14-35-31-26(20)13-25(15-36-31)24-11-21-7-8-37(32(41)38-16-22-5-6-23(17-38)30(22)40)18-28(21)27(12-24)29-19-43-10-9-39(29)33(42)44-34(2,3)4/h11-15,22-23,29H,5-10,16-19H2,1-4H3,(H,35,36)/t22?,23?,29-/m0/s1
InChIKeyFEFKYTGDVGNJRI-AOEXMQEJSA-N
MW599.73 g/mol
LogP5.24
Rot. Bonds2

About 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

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 (PubChem CID 168973158) has the molecular formula C34H41N5O5 and a molecular weight of 599.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID168973158
Molecular FormulaC34H41N5O5
Molecular Weight599.73 g/mol
Exact Mass599.31
IUPAC Nametert-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
SMILESCc1c[nH]c2ncc(-c3cc4c(c([C@@H]5COCCN5C(=O)OC(C)(C)C)c3)CN(C(=O)N3CC5CCC(C3)C5=O)CC4)cc12
InChIInChI=1S/C34H41N5O5/c1-20-14-35-31-26(20)13-25(15-36-31)24-11-21-7-8-37(32(41)38-16-22-5-6-23(17-38)30(22)40)18-28(21)27(12-24)29-19-43-10-9-39(29)33(42)44-34(2,3)4/h11-15,22-23,29H,5-10,16-19H2,1-4H3,(H,35,36)/t22?,23?,29-/m0/s1
InChIKeyFEFKYTGDVGNJRI-AOEXMQEJSA-N
XLogP5.24
TPSA108.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.73
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-(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-(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
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-[2-cyclopropylsulfonyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
CID 168973008
tert-butyl (3R)-3-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(1-hydroxycyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
CID 168973140
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 (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
CID 164912691
tert-butyl (3R)-3-[6-[3-(3,5-dimethylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(2-hydroxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
CID 168973031
tert-butyl (2S)-2-[7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-5-yl]pyrrolidine-1-carboxylate
CID 164913197
tert-butyl (2S)-2-[2-[2-(2-hydroxypropan-2-yl)pyridine-4-carbonyl]-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
CID 164912634
tert-butyl (2S)-2-[2-(1-hydroxycyclopropanecarbonyl)-7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate
CID 164912874

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5COCCN5C(=O)OC(C)(C)C)c3)CN(C(=O)N3CC5CCC(C3)C5=O)CC4)cc12.
What is the InChIKey of 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?
The InChIKey is FEFKYTGDVGNJRI-AOEXMQEJSA-N. The full InChI is InChI=1S/C34H41N5O5/c1-20-14-35-31-26(20)13-25(15-36-31)24-11-21-7-8-37(32(41)38-16-22-5-6-23(17-38)30(22)40)18-28(21)27(12-24)29-19-43-10-9-39(29)33(42)44-34(2,3)4/h11-15,22-23,29H,5-10,16-19H2,1-4H3,(H,35,36)/t22?,23?,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 599.73 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168973158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).