tert-butyl 2-[[1-(4-amino-4-oxobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate

C25H35N5O5 — CID 59494273

IUPACtert-butyl 2-[[1-(4-amino-4-oxobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(C(=O)N(Cc2cn(CCCC(N)=O)c3ncccc23)C2CC2)C1
InChIInChI=1S/C25H35N5O5/c1-25(2,3)35-24(33)29-12-13-34-20(16-29)23(32)30(18-8-9-18)15-17-14-28(11-5-7-21(26)31)22-19(17)6-4-10-27-22/h4,6,10,14,18,20H,5,7-9,11-13,15-16H2,1-3H3,(H2,26,31)
InChIKeyWJQOERKJEGMZOJ-UHFFFAOYSA-N
MW485.59 g/mol
LogP2.43
Rot. Bonds8

About tert-butyl 2-[[1-(4-amino-4-oxobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate

tert-butyl 2-[[1-(4-amino-4-oxobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate (PubChem CID 59494273) has the molecular formula C25H35N5O5 and a molecular weight of 485.59 g/mol. Its IUPAC name is tert-butyl 2-[[1-(4-amino-4-oxobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[1-(4-amino-4-oxobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate
PubChem CID59494273
Molecular FormulaC25H35N5O5
Molecular Weight485.59 g/mol
Exact Mass485.26
IUPAC Nametert-butyl 2-[[1-(4-amino-4-oxobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(C(=O)N(Cc2cn(CCCC(N)=O)c3ncccc23)C2CC2)C1
InChIInChI=1S/C25H35N5O5/c1-25(2,3)35-24(33)29-12-13-34-20(16-29)23(32)30(18-8-9-18)15-17-14-28(11-5-7-21(26)31)22-19(17)6-4-10-27-22/h4,6,10,14,18,20H,5,7-9,11-13,15-16H2,1-3H3,(H2,26,31)
InChIKeyWJQOERKJEGMZOJ-UHFFFAOYSA-N
XLogP2.43
TPSA119.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[1-(4-amino-4-oxobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-(4-amino-4-oxobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[[1-(4-amino-4-oxobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate (CID 59494273) is tert-butyl 2-[[1-(4-amino-4-oxobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[1-(4-amino-4-oxobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[1-(4-amino-4-oxobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(C(=O)N(Cc2cn(CCCC(N)=O)c3ncccc23)C2CC2)C1.
What is the InChIKey of tert-butyl 2-[[1-(4-amino-4-oxobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate?
The InChIKey is WJQOERKJEGMZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O5/c1-25(2,3)35-24(33)29-12-13-34-20(16-29)23(32)30(18-8-9-18)15-17-14-28(11-5-7-21(26)31)22-19(17)6-4-10-27-22/h4,6,10,14,18,20H,5,7-9,11-13,15-16H2,1-3H3,(H2,26,31).
What are the key properties of tert-butyl 2-[[1-(4-amino-4-oxobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate?
tert-butyl 2-[[1-(4-amino-4-oxobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate has a molecular weight of 485.59 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-(4-amino-4-oxobutyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate is sourced from PubChem (CID 59494273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).