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

C46H44N10O5 — CID 155410615

IUPAC3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]propanamide
SMILESNc1ncccc1-c1nc2ccc(-c3cccc(CCC(=O)NCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C46H44N10O5/c47-40-32(9-3-23-51-40)41-53-35-17-16-33(52-42(35)55(41)30-14-12-29(13-15-30)46(48)21-4-22-46)28-7-1-6-27(26-28)11-19-37(57)50-25-5-24-49-34-10-2-8-31-39(34)45(61)56(44(31)60)36-18-20-38(58)54-43(36)59/h1-3,6-10,12-17,23,26,36,49H,4-5,11,18-22,24-25,48H2,(H2,47,51)(H,50,57)(H,54,58,59)
InChIKeyRBKYFODNUAXBIK-UHFFFAOYSA-N
MW816.92 g/mol
LogP5.02
Rot. Bonds13

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

3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]propanamide (PubChem CID 155410615) has the molecular formula C46H44N10O5 and a molecular weight of 816.92 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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]propanamide
PubChem CID155410615
Molecular FormulaC46H44N10O5
Molecular Weight816.92 g/mol
Exact Mass816.35
IUPAC Name3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]propanamide
SMILESNc1ncccc1-c1nc2ccc(-c3cccc(CCC(=O)NCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C46H44N10O5/c47-40-32(9-3-23-51-40)41-53-35-17-16-33(52-42(35)55(41)30-14-12-29(13-15-30)46(48)21-4-22-46)28-7-1-6-27(26-28)11-19-37(57)50-25-5-24-49-34-10-2-8-31-39(34)45(61)56(44(31)60)36-18-20-38(58)54-43(36)59/h1-3,6-10,12-17,23,26,36,49H,4-5,11,18-22,24-25,48H2,(H2,47,51)(H,50,57)(H,54,58,59)
InChIKeyRBKYFODNUAXBIK-UHFFFAOYSA-N
XLogP5.02
TPSA220.32 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.92
LogP ≤ 55.02
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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]propanamide (CID 155410615) is 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]propanamide is Nc1ncccc1-c1nc2ccc(-c3cccc(CCC(=O)NCCCNc4cccc5c4C(=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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]propanamide?
The InChIKey is RBKYFODNUAXBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N10O5/c47-40-32(9-3-23-51-40)41-53-35-17-16-33(52-42(35)55(41)30-14-12-29(13-15-30)46(48)21-4-22-46)28-7-1-6-27(26-28)11-19-37(57)50-25-5-24-49-34-10-2-8-31-39(34)45(61)56(44(31)60)36-18-20-38(58)54-43(36)59/h1-3,6-10,12-17,23,26,36,49H,4-5,11,18-22,24-25,48H2,(H2,47,51)(H,50,57)(H,54,58,59).
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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]propanamide?
3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]propanamide has a molecular weight of 816.92 g/mol, XLogP of 5.02, 13 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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]propanamide is sourced from PubChem (CID 155410615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).