3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide

C49H50N10O5 — CID 139483077

IUPAC3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide
SMILESNc1ncccc1-c1nc2ccc(-c3cccc(CCC(=O)NCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C49H50N10O5/c50-43-35(12-7-28-54-43)44-56-38-20-19-36(55-45(38)58(44)33-17-15-32(16-18-33)49(51)24-8-25-49)31-10-5-9-30(29-31)14-22-40(60)53-27-4-2-1-3-26-52-37-13-6-11-34-42(37)48(64)59(47(34)63)39-21-23-41(61)57-46(39)62/h5-7,9-13,15-20,28-29,39,52H,1-4,8,14,21-27,51H2,(H2,50,54)(H,53,60)(H,57,61,62)
InChIKeyWJRLZXKJLIGRRG-UHFFFAOYSA-N
MW859.00 g/mol
LogP6.19
Rot. Bonds16

About 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide

3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide (PubChem CID 139483077) has the molecular formula C49H50N10O5 and a molecular weight of 859.00 g/mol. Its IUPAC name is 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide.

Molecular Properties

Compound Name3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide
PubChem CID139483077
Molecular FormulaC49H50N10O5
Molecular Weight859.00 g/mol
Exact Mass858.40
IUPAC Name3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide
SMILESNc1ncccc1-c1nc2ccc(-c3cccc(CCC(=O)NCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C49H50N10O5/c50-43-35(12-7-28-54-43)44-56-38-20-19-36(55-45(38)58(44)33-17-15-32(16-18-33)49(51)24-8-25-49)31-10-5-9-30(29-31)14-22-40(60)53-27-4-2-1-3-26-52-37-13-6-11-34-42(37)48(64)59(47(34)63)39-21-23-41(61)57-46(39)62/h5-7,9-13,15-20,28-29,39,52H,1-4,8,14,21-27,51H2,(H2,50,54)(H,53,60)(H,57,61,62)
InChIKeyWJRLZXKJLIGRRG-UHFFFAOYSA-N
XLogP6.19
TPSA220.32 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.00
LogP ≤ 56.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide?
The IUPAC name of 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide (CID 139483077) is 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide.
What is the SMILES notation for 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide?
The canonical SMILES for 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide is Nc1ncccc1-c1nc2ccc(-c3cccc(CCC(=O)NCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1.
What is the InChIKey of 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide?
The InChIKey is WJRLZXKJLIGRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50N10O5/c50-43-35(12-7-28-54-43)44-56-38-20-19-36(55-45(38)58(44)33-17-15-32(16-18-33)49(51)24-8-25-49)31-10-5-9-30(29-31)14-22-40(60)53-27-4-2-1-3-26-52-37-13-6-11-34-42(37)48(64)59(47(34)63)39-21-23-41(61)57-46(39)62/h5-7,9-13,15-20,28-29,39,52H,1-4,8,14,21-27,51H2,(H2,50,54)(H,53,60)(H,57,61,62).
What are the key properties of 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide?
3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide has a molecular weight of 859.00 g/mol, XLogP of 6.19, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]propanamide is sourced from PubChem (CID 139483077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).