N-[4-[1-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrrol-3-yl)pyridine-2-carboxamide

C45H47N9O7 — CID 166637166

IUPACN-[4-[1-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrrol-3-yl)pyridine-2-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(OCCCCCCCCC(=O)N4CCC(c5cnn(-c6ccccn6)c5NC(=O)c5cccc(-c6cc[nH]c6)n5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C45H47N9O7/c55-38-18-17-35(43(58)50-38)53-44(59)31-11-9-14-36(40(31)45(53)60)61-26-8-4-2-1-3-5-16-39(56)52-24-20-29(21-25-52)32-28-48-54(37-15-6-7-22-47-37)41(32)51-42(57)34-13-10-12-33(49-34)30-19-23-46-27-30/h6-7,9-15,19,22-23,27-29,35,46H,1-5,8,16-18,20-21,24-26H2,(H,51,57)(H,50,55,58)
InChIKeyCRSHGUZUNKJVIT-UHFFFAOYSA-N
MW825.93 g/mol
LogP5.83
Rot. Bonds16

About N-[4-[1-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrrol-3-yl)pyridine-2-carboxamide

N-[4-[1-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrrol-3-yl)pyridine-2-carboxamide (PubChem CID 166637166) has the molecular formula C45H47N9O7 and a molecular weight of 825.93 g/mol. Its IUPAC name is N-[4-[1-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrrol-3-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[1-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrrol-3-yl)pyridine-2-carboxamide
PubChem CID166637166
Molecular FormulaC45H47N9O7
Molecular Weight825.93 g/mol
Exact Mass825.36
IUPAC NameN-[4-[1-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrrol-3-yl)pyridine-2-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(OCCCCCCCCC(=O)N4CCC(c5cnn(-c6ccccn6)c5NC(=O)c5cccc(-c6cc[nH]c6)n5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C45H47N9O7/c55-38-18-17-35(43(58)50-38)53-44(59)31-11-9-14-36(40(31)45(53)60)61-26-8-4-2-1-3-5-16-39(56)52-24-20-29(21-25-52)32-28-48-54(37-15-6-7-22-47-37)41(32)51-42(57)34-13-10-12-33(49-34)30-19-23-46-27-30/h6-7,9-15,19,22-23,27-29,35,46H,1-5,8,16-18,20-21,24-26H2,(H,51,57)(H,50,55,58)
InChIKeyCRSHGUZUNKJVIT-UHFFFAOYSA-N
XLogP5.83
TPSA201.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.93
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrrol-3-yl)pyridine-2-carboxamide?
The IUPAC name of N-[4-[1-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrrol-3-yl)pyridine-2-carboxamide (CID 166637166) is N-[4-[1-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrrol-3-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[1-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrrol-3-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-[1-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrrol-3-yl)pyridine-2-carboxamide is O=C1CCC(N2C(=O)c3cccc(OCCCCCCCCC(=O)N4CCC(c5cnn(-c6ccccn6)c5NC(=O)c5cccc(-c6cc[nH]c6)n5)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of N-[4-[1-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrrol-3-yl)pyridine-2-carboxamide?
The InChIKey is CRSHGUZUNKJVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N9O7/c55-38-18-17-35(43(58)50-38)53-44(59)31-11-9-14-36(40(31)45(53)60)61-26-8-4-2-1-3-5-16-39(56)52-24-20-29(21-25-52)32-28-48-54(37-15-6-7-22-47-37)41(32)51-42(57)34-13-10-12-33(49-34)30-19-23-46-27-30/h6-7,9-15,19,22-23,27-29,35,46H,1-5,8,16-18,20-21,24-26H2,(H,51,57)(H,50,55,58).
What are the key properties of N-[4-[1-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrrol-3-yl)pyridine-2-carboxamide?
N-[4-[1-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrrol-3-yl)pyridine-2-carboxamide has a molecular weight of 825.93 g/mol, XLogP of 5.83, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrrol-3-yl)pyridine-2-carboxamide is sourced from PubChem (CID 166637166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).