tert-butyl 4-[5-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C28H34N4O3 — CID 122603059

IUPACtert-butyl 4-[5-[4-(morpholin-4-ylmethyl)phenyl]-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(-c4ccc(CN5CCOCC5)cc4)cc23)CC1
InChIInChI=1S/C28H34N4O3/c1-28(2,3)35-27(33)32-10-8-22(9-11-32)25-18-30-26-24(25)16-23(17-29-26)21-6-4-20(5-7-21)19-31-12-14-34-15-13-31/h4-8,16-18H,9-15,19H2,1-3H3,(H,29,30)
InChIKeyLBHFSYCWGRALHJ-UHFFFAOYSA-N
MW474.61 g/mol
LogP5.09
Rot. Bonds4

About tert-butyl 4-[5-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 122603059) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID122603059
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Nametert-butyl 4-[5-[4-(morpholin-4-ylmethyl)phenyl]-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(-c4ccc(CN5CCOCC5)cc4)cc23)CC1
InChIInChI=1S/C28H34N4O3/c1-28(2,3)35-27(33)32-10-8-22(9-11-32)25-18-30-26-24(25)16-23(17-29-26)21-6-4-20(5-7-21)19-31-12-14-34-15-13-31/h4-8,16-18H,9-15,19H2,1-3H3,(H,29,30)
InChIKeyLBHFSYCWGRALHJ-UHFFFAOYSA-N
XLogP5.09
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

tert-butyl 4-[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122602748
tert-butyl 4-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162749502
4-[5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 122603045
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
4-[[5-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine
CID 122602870
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
4-[[5-[3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine
CID 122602919
tert-butyl 4-(6-amino-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122602791
1-[4-[[4-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl]piperazin-1-yl]ethanone
CID 141403762
tert-butyl 4-[2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90034216
N-cyclopentyl-4-[5-[3-(2-morpholin-4-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 122602744
tert-butyl 4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 12072032

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 122603059) is tert-butyl 4-[5-[4-(morpholin-4-ylmethyl)phenyl]-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-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[4-(morpholin-4-ylmethyl)phenyl]-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(-c4ccc(CN5CCOCC5)cc4)cc23)CC1.
What is the InChIKey of tert-butyl 4-[5-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LBHFSYCWGRALHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-28(2,3)35-27(33)32-10-8-22(9-11-32)25-18-30-26-24(25)16-23(17-29-26)21-6-4-20(5-7-21)19-31-12-14-34-15-13-31/h4-8,16-18H,9-15,19H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl 4-[5-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 474.61 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 122603059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).