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

C29H33ClN4O5 — CID 168973140

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCOC[C@H]1c1cc(-c2cnc3[nH]cc(Cl)c3c2)cc2c1CN(C(=O)C1(O)CC1)CC2
InChIInChI=1S/C29H33ClN4O5/c1-28(2,3)39-27(36)34-8-9-38-16-24(34)20-11-18(19-12-21-23(30)14-32-25(21)31-13-19)10-17-4-7-33(15-22(17)20)26(35)29(37)5-6-29/h10-14,24,37H,4-9,15-16H2,1-3H3,(H,31,32)/t24-/m0/s1
InChIKeyRTIFOLYUNFBKBU-DEOSSOPVSA-N
MW553.06 g/mol
LogP4.60
Rot. Bonds3

About 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

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 (PubChem CID 168973140) has the molecular formula C29H33ClN4O5 and a molecular weight of 553.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID168973140
Molecular FormulaC29H33ClN4O5
Molecular Weight553.06 g/mol
Exact Mass552.21
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCOC[C@H]1c1cc(-c2cnc3[nH]cc(Cl)c3c2)cc2c1CN(C(=O)C1(O)CC1)CC2
InChIInChI=1S/C29H33ClN4O5/c1-28(2,3)39-27(36)34-8-9-38-16-24(34)20-11-18(19-12-21-23(30)14-32-25(21)31-13-19)10-17-4-7-33(15-22(17)20)26(35)29(37)5-6-29/h10-14,24,37H,4-9,15-16H2,1-3H3,(H,31,32)/t24-/m0/s1
InChIKeyRTIFOLYUNFBKBU-DEOSSOPVSA-N
XLogP4.60
TPSA107.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.06
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1-hydroxycyclopropyl)methanone
CID 168973188
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-(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 (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 (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
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-(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-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 (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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCOC[C@H]1c1cc(-c2cnc3[nH]cc(Cl)c3c2)cc2c1CN(C(=O)C1(O)CC1)CC2.
What is the InChIKey of 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?
The InChIKey is RTIFOLYUNFBKBU-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H33ClN4O5/c1-28(2,3)39-27(36)34-8-9-38-16-24(34)20-11-18(19-12-21-23(30)14-32-25(21)31-13-19)10-17-4-7-33(15-22(17)20)26(35)29(37)5-6-29/h10-14,24,37H,4-9,15-16H2,1-3H3,(H,31,32)/t24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 553.06 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168973140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).