N-[4-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide

C45H53N9O7 — CID 177374762

IUPACN-[4-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
SMILESCOc1cc(N2CCN(C(=O)CCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1
InChIInChI=1S/C45H53N9O7/c1-61-38-29-30(18-19-34(38)49-42(57)36-16-12-14-32(48-36)33-22-24-47-51-33)52-25-27-53(28-26-52)40(56)17-9-7-5-3-2-4-6-8-10-23-46-35-15-11-13-31-41(35)45(60)54(44(31)59)37-20-21-39(55)50-43(37)58/h11-16,18-19,22,24,29,37,46H,2-10,17,20-21,23,25-28H2,1H3,(H,47,51)(H,49,57)(H,50,55,58)
InChIKeyMKDZOOICZGOIRJ-UHFFFAOYSA-N
MW831.98 g/mol
LogP5.80
Rot. Bonds19

About N-[4-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide

N-[4-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (PubChem CID 177374762) has the molecular formula C45H53N9O7 and a molecular weight of 831.98 g/mol. Its IUPAC name is N-[4-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
PubChem CID177374762
Molecular FormulaC45H53N9O7
Molecular Weight831.98 g/mol
Exact Mass831.41
IUPAC NameN-[4-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
SMILESCOc1cc(N2CCN(C(=O)CCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1
InChIInChI=1S/C45H53N9O7/c1-61-38-29-30(18-19-34(38)49-42(57)36-16-12-14-32(48-36)33-22-24-47-51-33)52-25-27-53(28-26-52)40(56)17-9-7-5-3-2-4-6-8-10-23-46-35-15-11-13-31-41(35)45(60)54(44(31)59)37-20-21-39(55)50-43(37)58/h11-16,18-19,22,24,29,37,46H,2-10,17,20-21,23,25-28H2,1H3,(H,47,51)(H,49,57)(H,50,55,58)
InChIKeyMKDZOOICZGOIRJ-UHFFFAOYSA-N
XLogP5.80
TPSA199.03 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.98
LogP ≤ 55.80
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-[4-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
The IUPAC name of N-[4-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (CID 177374762) is N-[4-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide is COc1cc(N2CCN(C(=O)CCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1.
What is the InChIKey of N-[4-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
The InChIKey is MKDZOOICZGOIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N9O7/c1-61-38-29-30(18-19-34(38)49-42(57)36-16-12-14-32(48-36)33-22-24-47-51-33)52-25-27-53(28-26-52)40(56)17-9-7-5-3-2-4-6-8-10-23-46-35-15-11-13-31-41(35)45(60)54(44(31)59)37-20-21-39(55)50-43(37)58/h11-16,18-19,22,24,29,37,46H,2-10,17,20-21,23,25-28H2,1H3,(H,47,51)(H,49,57)(H,50,55,58).
What are the key properties of N-[4-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
N-[4-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide has a molecular weight of 831.98 g/mol, XLogP of 5.80, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[12-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]dodecanoyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide is sourced from PubChem (CID 177374762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).