3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]propanamide

C51H54N10O5 — CID 155410595

IUPAC3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]propanamide
SMILESNc1ncccc1-c1nc2ccc(-c3cccc(CCC(=O)NCCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C51H54N10O5/c52-45-37(14-9-30-56-45)46-58-40-22-21-38(57-47(40)60(46)35-19-17-34(18-20-35)51(53)26-10-27-51)33-12-7-11-32(31-33)16-24-42(62)55-29-6-4-2-1-3-5-28-54-39-15-8-13-36-44(39)50(66)61(49(36)65)41-23-25-43(63)59-48(41)64/h7-9,11-15,17-22,30-31,41,54H,1-6,10,16,23-29,53H2,(H2,52,56)(H,55,62)(H,59,63,64)
InChIKeyIIUNRDYBXVYJMN-UHFFFAOYSA-N
MW887.06 g/mol
LogP6.97
Rot. Bonds18

About 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]propanamide

3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]propanamide (PubChem CID 155410595) has the molecular formula C51H54N10O5 and a molecular weight of 887.06 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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]propanamide
PubChem CID155410595
Molecular FormulaC51H54N10O5
Molecular Weight887.06 g/mol
Exact Mass886.43
IUPAC Name3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]propanamide
SMILESNc1ncccc1-c1nc2ccc(-c3cccc(CCC(=O)NCCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C51H54N10O5/c52-45-37(14-9-30-56-45)46-58-40-22-21-38(57-47(40)60(46)35-19-17-34(18-20-35)51(53)26-10-27-51)33-12-7-11-32(31-33)16-24-42(62)55-29-6-4-2-1-3-5-28-54-39-15-8-13-36-44(39)50(66)61(49(36)65)41-23-25-43(63)59-48(41)64/h7-9,11-15,17-22,30-31,41,54H,1-6,10,16,23-29,53H2,(H2,52,56)(H,55,62)(H,59,63,64)
InChIKeyIIUNRDYBXVYJMN-UHFFFAOYSA-N
XLogP6.97
TPSA220.32 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.06
LogP ≤ 56.97
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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]propanamide with MolForge

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Related Compounds

CID 155599193
CID 155599193
CID 146559796
CID 146559796
CID 56965952
CID 56965952
CID 71283325
CID 71283325
CID 146410659
CID 146410659
CID 146410948
CID 146410948
CID 146411074
CID 146411074
CID 155599189
CID 155599189
CID 155599192
CID 155599192
CID 167282486
CID 167282486
CID 166594731
CID 166594731
CID 58344941
CID 58344941

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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]propanamide (CID 155410595) is 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]propanamide is Nc1ncccc1-c1nc2ccc(-c3cccc(CCC(=O)NCCCCCCCCNc4cccc5c4C(=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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]propanamide?
The InChIKey is IIUNRDYBXVYJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54N10O5/c52-45-37(14-9-30-56-45)46-58-40-22-21-38(57-47(40)60(46)35-19-17-34(18-20-35)51(53)26-10-27-51)33-12-7-11-32(31-33)16-24-42(62)55-29-6-4-2-1-3-5-28-54-39-15-8-13-36-44(39)50(66)61(49(36)65)41-23-25-43(63)59-48(41)64/h7-9,11-15,17-22,30-31,41,54H,1-6,10,16,23-29,53H2,(H2,52,56)(H,55,62)(H,59,63,64).
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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]propanamide?
3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]propanamide has a molecular weight of 887.06 g/mol, XLogP of 6.97, 18 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-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]propanamide is sourced from PubChem (CID 155410595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).