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

C30H33N5O3 — CID 146275116

IUPACtert-butyl 7-[[3-[2-(cyclopropylmethylamino)-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(NCC6CC6)c5)c34)cc2C1
InChIInChI=1S/C30H33N5O3/c1-30(2,3)38-29(36)35-13-10-20-6-7-23(14-22(20)18-35)37-25-9-12-32-28-27(25)24(17-34-28)21-8-11-31-26(15-21)33-16-19-4-5-19/h6-9,11-12,14-15,17,19H,4-5,10,13,16,18H2,1-3H3,(H,31,33)(H,32,34)
InChIKeyPRBFQKJZXMSUKX-UHFFFAOYSA-N
MW511.63 g/mol
LogP6.53
Rot. Bonds6

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

tert-butyl 7-[[3-[2-(cyclopropylmethylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 146275116) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is tert-butyl 7-[[3-[2-(cyclopropylmethylamino)-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-(cyclopropylmethylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID146275116
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Nametert-butyl 7-[[3-[2-(cyclopropylmethylamino)-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(NCC6CC6)c5)c34)cc2C1
InChIInChI=1S/C30H33N5O3/c1-30(2,3)38-29(36)35-13-10-20-6-7-23(14-22(20)18-35)37-25-9-12-32-28-27(25)24(17-34-28)21-8-11-31-26(15-21)33-16-19-4-5-19/h6-9,11-12,14-15,17,19H,4-5,10,13,16,18H2,1-3H3,(H,31,33)(H,32,34)
InChIKeyPRBFQKJZXMSUKX-UHFFFAOYSA-N
XLogP6.53
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

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
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-(cyclopropylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 103773145
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
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
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
tert-butyl 3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 146275071
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-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
tert-butyl 7-(1,7-naphthyridin-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 177053071
7-[[3-(2-butyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1,2,3,4-tetrahydroisoquinoline
CID 160937415
tert-butyl 7-[(5-chlorothiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167431950

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[3-[2-(cyclopropylmethylamino)-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-(cyclopropylmethylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 146275116) is tert-butyl 7-[[3-[2-(cyclopropylmethylamino)-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-(cyclopropylmethylamino)-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-(cyclopropylmethylamino)-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(NCC6CC6)c5)c34)cc2C1.
What is the InChIKey of tert-butyl 7-[[3-[2-(cyclopropylmethylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PRBFQKJZXMSUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-30(2,3)38-29(36)35-13-10-20-6-7-23(14-22(20)18-35)37-25-9-12-32-28-27(25)24(17-34-28)21-8-11-31-26(15-21)33-16-19-4-5-19/h6-9,11-12,14-15,17,19H,4-5,10,13,16,18H2,1-3H3,(H,31,33)(H,32,34).
What are the key properties of tert-butyl 7-[[3-[2-(cyclopropylmethylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-[[3-[2-(cyclopropylmethylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 511.63 g/mol, XLogP of 6.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[3-[2-(cyclopropylmethylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 146275116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).