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

C50H52N10O5 — CID 139483108

IUPACN-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanamide
SMILESNc1ncccc1-c1nc2ccc(-c3cccc(CCNC(=O)CCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C50H52N10O5/c51-44-36(13-8-28-55-44)45-57-39-21-20-37(56-46(39)59(45)34-18-16-33(17-19-34)50(52)25-9-26-50)32-11-6-10-31(30-32)24-29-54-41(61)15-4-2-1-3-5-27-53-38-14-7-12-35-43(38)49(65)60(48(35)64)40-22-23-42(62)58-47(40)63/h6-8,10-14,16-21,28,30,40,53H,1-5,9,15,22-27,29,52H2,(H2,51,55)(H,54,61)(H,58,62,63)
InChIKeyMRPLIOLJDRSKLK-UHFFFAOYSA-N
MW873.03 g/mol
LogP6.58
Rot. Bonds17

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

N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanamide (PubChem CID 139483108) has the molecular formula C50H52N10O5 and a molecular weight of 873.03 g/mol. Its IUPAC name is N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanamide.

Molecular Properties

Compound NameN-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanamide
PubChem CID139483108
Molecular FormulaC50H52N10O5
Molecular Weight873.03 g/mol
Exact Mass872.41
IUPAC NameN-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanamide
SMILESNc1ncccc1-c1nc2ccc(-c3cccc(CCNC(=O)CCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C50H52N10O5/c51-44-36(13-8-28-55-44)45-57-39-21-20-37(56-46(39)59(45)34-18-16-33(17-19-34)50(52)25-9-26-50)32-11-6-10-31(30-32)24-29-54-41(61)15-4-2-1-3-5-27-53-38-14-7-12-35-43(38)49(65)60(48(35)64)40-22-23-42(62)58-47(40)63/h6-8,10-14,16-21,28,30,40,53H,1-5,9,15,22-27,29,52H2,(H2,51,55)(H,54,61)(H,58,62,63)
InChIKeyMRPLIOLJDRSKLK-UHFFFAOYSA-N
XLogP6.58
TPSA220.32 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.03
LogP ≤ 56.58
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 N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanamide?
The IUPAC name of N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanamide (CID 139483108) is N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanamide.
What is the SMILES notation for N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanamide?
The canonical SMILES for N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanamide is Nc1ncccc1-c1nc2ccc(-c3cccc(CCNC(=O)CCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1.
What is the InChIKey of N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanamide?
The InChIKey is MRPLIOLJDRSKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52N10O5/c51-44-36(13-8-28-55-44)45-57-39-21-20-37(56-46(39)59(45)34-18-16-33(17-19-34)50(52)25-9-26-50)32-11-6-10-31(30-32)24-29-54-41(61)15-4-2-1-3-5-27-53-38-14-7-12-35-43(38)49(65)60(48(35)64)40-22-23-42(62)58-47(40)63/h6-8,10-14,16-21,28,30,40,53H,1-5,9,15,22-27,29,52H2,(H2,51,55)(H,54,61)(H,58,62,63).
What are the key properties of N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanamide?
N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanamide has a molecular weight of 873.03 g/mol, XLogP of 6.58, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanamide is sourced from PubChem (CID 139483108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).