4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide

C38H39N5O12 — CID 155529652

IUPAC4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide
SMILESCOc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(C#CCOCCOCCOCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2cc1C(N)=O
InChIInChI=1S/C38H39N5O12/c1-50-30-19-26-25(18-27(30)34(39)46)22(20-40-36(26)55-21-23-7-9-31(44)41-23)4-3-11-51-12-13-52-14-15-53-16-17-54-29-6-2-5-24-33(29)38(49)43(37(24)48)28-8-10-32(45)42-35(28)47/h2,5-6,18-20,23,28H,7-17,21H2,1H3,(H2,39,46)(H,41,44)(H,42,45,47)/t23-,28?/m0/s1
InChIKeyNPHNFTBWNSEKQR-UHFKCPIBSA-N
MW757.75 g/mol
LogP0.88
Rot. Bonds17

About 4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide

4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide (PubChem CID 155529652) has the molecular formula C38H39N5O12 and a molecular weight of 757.75 g/mol. Its IUPAC name is 4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide
PubChem CID155529652
Molecular FormulaC38H39N5O12
Molecular Weight757.75 g/mol
Exact Mass757.26
IUPAC Name4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide
SMILESCOc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(C#CCOCCOCCOCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2cc1C(N)=O
InChIInChI=1S/C38H39N5O12/c1-50-30-19-26-25(18-27(30)34(39)46)22(20-40-36(26)55-21-23-7-9-31(44)41-23)4-3-11-51-12-13-52-14-15-53-16-17-54-29-6-2-5-24-33(29)38(49)43(37(24)48)28-8-10-32(45)42-35(28)47/h2,5-6,18-20,23,28H,7-17,21H2,1H3,(H2,39,46)(H,41,44)(H,42,45,47)/t23-,28?/m0/s1
InChIKeyNPHNFTBWNSEKQR-UHFKCPIBSA-N
XLogP0.88
TPSA224.01 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.75
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide?
The IUPAC name of 4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide (CID 155529652) is 4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide?
The canonical SMILES for 4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide is COc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(C#CCOCCOCCOCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2cc1C(N)=O.
What is the InChIKey of 4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide?
The InChIKey is NPHNFTBWNSEKQR-UHFKCPIBSA-N. The full InChI is InChI=1S/C38H39N5O12/c1-50-30-19-26-25(18-27(30)34(39)46)22(20-40-36(26)55-21-23-7-9-31(44)41-23)4-3-11-51-12-13-52-14-15-53-16-17-54-29-6-2-5-24-33(29)38(49)43(37(24)48)28-8-10-32(45)42-35(28)47/h2,5-6,18-20,23,28H,7-17,21H2,1H3,(H2,39,46)(H,41,44)(H,42,45,47)/t23-,28?/m0/s1.
What are the key properties of 4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide?
4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide has a molecular weight of 757.75 g/mol, XLogP of 0.88, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide is sourced from PubChem (CID 155529652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).