tert-butyl 7-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C30H33N5O4 — CID 146274995

IUPACtert-butyl 7-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(Oc3ccnc4[nH]cc(-c5ccnc(N6CCOCC6)c5)c34)cc2C1
InChIInChI=1S/C30H33N5O4/c1-30(2,3)39-29(36)35-11-8-20-4-5-23(16-22(20)19-35)38-25-7-10-32-28-27(25)24(18-33-28)21-6-9-31-26(17-21)34-12-14-37-15-13-34/h4-7,9-10,16-18H,8,11-15,19H2,1-3H3,(H,32,33)
InChIKeySWQNDUBYGZEEMU-UHFFFAOYSA-N
MW527.63 g/mol
LogP5.55
Rot. Bonds4

About tert-butyl 7-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 146274995) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is tert-butyl 7-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID146274995
Molecular FormulaC30H33N5O4
Molecular Weight527.63 g/mol
Exact Mass527.25
IUPAC Nametert-butyl 7-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(Oc3ccnc4[nH]cc(-c5ccnc(N6CCOCC6)c5)c34)cc2C1
InChIInChI=1S/C30H33N5O4/c1-30(2,3)39-29(36)35-11-8-20-4-5-23(16-22(20)19-35)38-25-7-10-32-28-27(25)24(18-33-28)21-6-9-31-26(17-21)34-12-14-37-15-13-34/h4-7,9-10,16-18H,8,11-15,19H2,1-3H3,(H,32,33)
InChIKeySWQNDUBYGZEEMU-UHFFFAOYSA-N
XLogP5.55
TPSA92.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.63
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 7-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 7-[[3-[2-(cyclopropylmethylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146275116
tert-butyl 7-[[3-[6-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146275136
tert-butyl 7-[3-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 160714102
tert-butyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59333839
tert-butyl 3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 146275071
tert-butyl 6-morpholin-4-yl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 132821970
2-propan-2-yloxy-N-[4-[4-(1,2,3,4-tetrahydroisoquinolin-7-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]acetamide
CID 146273807
4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 166712814
tert-butyl 7-(1,7-naphthyridin-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 177053071
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
tert-butyl 6-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156743361
N-(2-methoxyethyl)-4-[4-(1,2,3,4-tetrahydroisoquinolin-7-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine
CID 146273788

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 146274995) is tert-butyl 7-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(Oc3ccnc4[nH]cc(-c5ccnc(N6CCOCC6)c5)c34)cc2C1.
What is the InChIKey of tert-butyl 7-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is SWQNDUBYGZEEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-30(2,3)39-29(36)35-11-8-20-4-5-23(16-22(20)19-35)38-25-7-10-32-28-27(25)24(18-33-28)21-6-9-31-26(17-21)34-12-14-37-15-13-34/h4-7,9-10,16-18H,8,11-15,19H2,1-3H3,(H,32,33).
What are the key properties of tert-butyl 7-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 527.63 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 146274995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).