N-[2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide

C40H39Cl2N9O6 — CID 177378030

IUPACN-[2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide
SMILESC[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCNC(=O)CCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C40H39Cl2N9O6/c1-23(37-30(41)20-43-21-31(37)42)57-26-8-11-33-29(18-26)32(48-49-33)10-6-24-19-46-50(22-24)16-15-45-35(52)5-3-2-4-14-44-25-7-9-27-28(17-25)40(56)51(39(27)55)34-12-13-36(53)47-38(34)54/h6-11,17-23,34,44H,2-5,12-16H2,1H3,(H,45,52)(H,48,49)(H,47,53,54)/b10-6+/t23-,34?/m1/s1
InChIKeyDDHPDOGCZLIDPA-WPRGIUPFSA-N
MW812.71 g/mol
LogP5.96
Rot. Bonds16

About N-[2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide

N-[2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide (PubChem CID 177378030) has the molecular formula C40H39Cl2N9O6 and a molecular weight of 812.71 g/mol. Its IUPAC name is N-[2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide.

Molecular Properties

Compound NameN-[2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide
PubChem CID177378030
Molecular FormulaC40H39Cl2N9O6
Molecular Weight812.71 g/mol
Exact Mass811.24
IUPAC NameN-[2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide
SMILESC[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCNC(=O)CCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C40H39Cl2N9O6/c1-23(37-30(41)20-43-21-31(37)42)57-26-8-11-33-29(18-26)32(48-49-33)10-6-24-19-46-50(22-24)16-15-45-35(52)5-3-2-4-14-44-25-7-9-27-28(17-25)40(56)51(39(27)55)34-12-13-36(53)47-38(34)54/h6-11,17-23,34,44H,2-5,12-16H2,1H3,(H,45,52)(H,48,49)(H,47,53,54)/b10-6+/t23-,34?/m1/s1
InChIKeyDDHPDOGCZLIDPA-WPRGIUPFSA-N
XLogP5.96
TPSA193.30 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.71
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide?
The IUPAC name of N-[2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide (CID 177378030) is N-[2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide.
What is the SMILES notation for N-[2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide?
The canonical SMILES for N-[2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide is C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCNC(=O)CCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of N-[2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide?
The InChIKey is DDHPDOGCZLIDPA-WPRGIUPFSA-N. The full InChI is InChI=1S/C40H39Cl2N9O6/c1-23(37-30(41)20-43-21-31(37)42)57-26-8-11-33-29(18-26)32(48-49-33)10-6-24-19-46-50(22-24)16-15-45-35(52)5-3-2-4-14-44-25-7-9-27-28(17-25)40(56)51(39(27)55)34-12-13-36(53)47-38(34)54/h6-11,17-23,34,44H,2-5,12-16H2,1H3,(H,45,52)(H,48,49)(H,47,53,54)/b10-6+/t23-,34?/m1/s1.
What are the key properties of N-[2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide?
N-[2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide has a molecular weight of 812.71 g/mol, XLogP of 5.96, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide is sourced from PubChem (CID 177378030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).