N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide

C48H55N11O8 — CID 139413605

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCNC(=O)CCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIInChI=1S/C48H55N11O8/c1-28(2)59-39-24-32(23-34(36(39)27-53-59)44(62)52-26-35-29(3)22-30(4)54-45(35)63)31-8-10-40(51-25-31)57-18-16-56(17-19-57)15-13-50-41(60)12-20-67-21-14-49-37-7-5-6-33-43(37)48(66)58(47(33)65)38-9-11-42(61)55-46(38)64/h5-8,10,22-25,27-28,38,49H,9,11-21,26H2,1-4H3,(H,50,60)(H,52,62)(H,54,63)(H,55,61,64)
InChIKeyLRMNSTSNSCJHGZ-UHFFFAOYSA-N
MW914.04 g/mol
LogP3.07
Rot. Bonds17

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide (PubChem CID 139413605) has the molecular formula C48H55N11O8 and a molecular weight of 914.04 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide
PubChem CID139413605
Molecular FormulaC48H55N11O8
Molecular Weight914.04 g/mol
Exact Mass913.42
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCNC(=O)CCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIInChI=1S/C48H55N11O8/c1-28(2)59-39-24-32(23-34(36(39)27-53-59)44(62)52-26-35-29(3)22-30(4)54-45(35)63)31-8-10-40(51-25-31)57-18-16-56(17-19-57)15-13-50-41(60)12-20-67-21-14-49-37-7-5-6-33-43(37)48(66)58(47(33)65)38-9-11-42(61)55-46(38)64/h5-8,10,22-25,27-28,38,49H,9,11-21,26H2,1-4H3,(H,50,60)(H,52,62)(H,54,63)(H,55,61,64)
InChIKeyLRMNSTSNSCJHGZ-UHFFFAOYSA-N
XLogP3.07
TPSA233.06 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.04
LogP ≤ 53.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide (CID 139413605) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCNC(=O)CCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide?
The InChIKey is LRMNSTSNSCJHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55N11O8/c1-28(2)59-39-24-32(23-34(36(39)27-53-59)44(62)52-26-35-29(3)22-30(4)54-45(35)63)31-8-10-40(51-25-31)57-18-16-56(17-19-57)15-13-50-41(60)12-20-67-21-14-49-37-7-5-6-33-43(37)48(66)58(47(33)65)38-9-11-42(61)55-46(38)64/h5-8,10,22-25,27-28,38,49H,9,11-21,26H2,1-4H3,(H,50,60)(H,52,62)(H,54,63)(H,55,61,64).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide has a molecular weight of 914.04 g/mol, XLogP of 3.07, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide is sourced from PubChem (CID 139413605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).