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

C39H41N9O7 — CID 177374761

IUPACN-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
SMILESCOc1cc(N2CCN(C(=O)CCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1
InChIInChI=1S/C39H41N9O7/c1-55-32-23-24(12-13-28(32)43-36(51)30-10-6-8-26(42-30)27-16-18-41-45-27)46-19-21-47(22-20-46)34(50)11-3-2-4-17-40-29-9-5-7-25-35(29)39(54)48(38(25)53)31-14-15-33(49)44-37(31)52/h5-10,12-13,16,18,23,31,40H,2-4,11,14-15,17,19-22H2,1H3,(H,41,45)(H,43,51)(H,44,49,52)
InChIKeySEXLPVSXRRLESN-UHFFFAOYSA-N
MW747.81 g/mol
LogP3.45
Rot. Bonds13

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

N-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (PubChem CID 177374761) has the molecular formula C39H41N9O7 and a molecular weight of 747.81 g/mol. Its IUPAC name is N-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
PubChem CID177374761
Molecular FormulaC39H41N9O7
Molecular Weight747.81 g/mol
Exact Mass747.31
IUPAC NameN-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
SMILESCOc1cc(N2CCN(C(=O)CCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1
InChIInChI=1S/C39H41N9O7/c1-55-32-23-24(12-13-28(32)43-36(51)30-10-6-8-26(42-30)27-16-18-41-45-27)46-19-21-47(22-20-46)34(50)11-3-2-4-17-40-29-9-5-7-25-35(29)39(54)48(38(25)53)31-14-15-33(49)44-37(31)52/h5-10,12-13,16,18,23,31,40H,2-4,11,14-15,17,19-22H2,1H3,(H,41,45)(H,43,51)(H,44,49,52)
InChIKeySEXLPVSXRRLESN-UHFFFAOYSA-N
XLogP3.45
TPSA199.03 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.81
LogP ≤ 53.45
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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
The IUPAC name of N-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (CID 177374761) is N-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide is COc1cc(N2CCN(C(=O)CCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1.
What is the InChIKey of N-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
The InChIKey is SEXLPVSXRRLESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N9O7/c1-55-32-23-24(12-13-28(32)43-36(51)30-10-6-8-26(42-30)27-16-18-41-45-27)46-19-21-47(22-20-46)34(50)11-3-2-4-17-40-29-9-5-7-25-35(29)39(54)48(38(25)53)31-14-15-33(49)44-37(31)52/h5-10,12-13,16,18,23,31,40H,2-4,11,14-15,17,19-22H2,1H3,(H,41,45)(H,43,51)(H,44,49,52).
What are the key properties of N-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
N-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide has a molecular weight of 747.81 g/mol, XLogP of 3.45, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide is sourced from PubChem (CID 177374761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).