tert-butyl 4-[5-[2-[(3-cyanophenyl)methoxy]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C27H28N4O4 — CID 162202100

IUPACtert-butyl 4-[5-[2-[(3-cyanophenyl)methoxy]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2c[nH]c3ncc(CC(=O)OCc4cccc(C#N)c4)cc23)CC1
InChIInChI=1S/C27H28N4O4/c1-27(2,3)35-26(33)31-9-7-21(8-10-31)23-16-30-25-22(23)12-20(15-29-25)13-24(32)34-17-19-6-4-5-18(11-19)14-28/h4-7,11-12,15-16H,8-10,13,17H2,1-3H3,(H,29,30)
InChIKeyZRSJTZJOBUXQAG-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.74
Rot. Bonds5

About tert-butyl 4-[5-[2-[(3-cyanophenyl)methoxy]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-[2-[(3-cyanophenyl)methoxy]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 162202100) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-[(3-cyanophenyl)methoxy]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[2-[(3-cyanophenyl)methoxy]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID162202100
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Nametert-butyl 4-[5-[2-[(3-cyanophenyl)methoxy]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2c[nH]c3ncc(CC(=O)OCc4cccc(C#N)c4)cc23)CC1
InChIInChI=1S/C27H28N4O4/c1-27(2,3)35-26(33)31-9-7-21(8-10-31)23-16-30-25-22(23)12-20(15-29-25)13-24(32)34-17-19-6-4-5-18(11-19)14-28/h4-7,11-12,15-16H,8-10,13,17H2,1-3H3,(H,29,30)
InChIKeyZRSJTZJOBUXQAG-UHFFFAOYSA-N
XLogP4.74
TPSA108.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[5-[2-[(3-cyanophenyl)methoxy]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

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CID 162749502
tert-butyl 4-[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
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tert-butyl 4-[5-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
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tert-butyl 4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162749434
(3-cyanophenyl)methyl N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 161144076
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CID 44633230
tert-butyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 86719116
tert-butyl 4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
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CID 59600656

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-[(3-cyanophenyl)methoxy]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[2-[(3-cyanophenyl)methoxy]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 162202100) is tert-butyl 4-[5-[2-[(3-cyanophenyl)methoxy]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[2-[(3-cyanophenyl)methoxy]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[2-[(3-cyanophenyl)methoxy]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2c[nH]c3ncc(CC(=O)OCc4cccc(C#N)c4)cc23)CC1.
What is the InChIKey of tert-butyl 4-[5-[2-[(3-cyanophenyl)methoxy]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ZRSJTZJOBUXQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-27(2,3)35-26(33)31-9-7-21(8-10-31)23-16-30-25-22(23)12-20(15-29-25)13-24(32)34-17-19-6-4-5-18(11-19)14-28/h4-7,11-12,15-16H,8-10,13,17H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl 4-[5-[2-[(3-cyanophenyl)methoxy]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-[2-[(3-cyanophenyl)methoxy]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 472.55 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[2-[(3-cyanophenyl)methoxy]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 162202100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).