N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C38H34N6O7 — CID 155431581

IUPACN-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)[nH]c2c1=O
InChIInChI=1S/C38H34N6O7/c1-43-21-26(23-12-5-6-15-30(23)51-22-10-3-2-4-11-22)25-20-28(41-33(25)38(43)50)34(46)40-19-8-7-18-39-27-14-9-13-24-32(27)37(49)44(36(24)48)29-16-17-31(45)42-35(29)47/h2-6,9-15,20-21,29,39,41H,7-8,16-19H2,1H3,(H,40,46)(H,42,45,47)
InChIKeyRDNFGFLAUBFYEP-UHFFFAOYSA-N
MW686.73 g/mol
LogP4.35
Rot. Bonds11

About N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 155431581) has the molecular formula C38H34N6O7 and a molecular weight of 686.73 g/mol. Its IUPAC name is N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID155431581
Molecular FormulaC38H34N6O7
Molecular Weight686.73 g/mol
Exact Mass686.25
IUPAC NameN-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)[nH]c2c1=O
InChIInChI=1S/C38H34N6O7/c1-43-21-26(23-12-5-6-15-30(23)51-22-10-3-2-4-11-22)25-20-28(41-33(25)38(43)50)34(46)40-19-8-7-18-39-27-14-9-13-24-32(27)37(49)44(36(24)48)29-16-17-31(45)42-35(29)47/h2-6,9-15,20-21,29,39,41H,7-8,16-19H2,1H3,(H,40,46)(H,42,45,47)
InChIKeyRDNFGFLAUBFYEP-UHFFFAOYSA-N
XLogP4.35
TPSA171.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.73
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 155431581) is N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)[nH]c2c1=O.
What is the InChIKey of N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is RDNFGFLAUBFYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N6O7/c1-43-21-26(23-12-5-6-15-30(23)51-22-10-3-2-4-11-22)25-20-28(41-33(25)38(43)50)34(46)40-19-8-7-18-39-27-14-9-13-24-32(27)37(49)44(36(24)48)29-16-17-31(45)42-35(29)47/h2-6,9-15,20-21,29,39,41H,7-8,16-19H2,1H3,(H,40,46)(H,42,45,47).
What are the key properties of N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 686.73 g/mol, XLogP of 4.35, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 155431581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).