3-[[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]methyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide

C38H38N8O5S — CID 157427408

IUPAC3-[[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]methyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide
SMILESNC(=O)c1ncc(-c2nccs2)nc1Cc1ccc(N2CCC3(CCN(Cc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1
InChIInChI=1S/C38H38N8O5S/c39-33(48)32-28(42-29(21-41-32)35-40-13-18-52-35)20-23-1-4-25(5-2-23)45-16-11-38(12-17-45)9-14-44(15-10-38)22-24-3-6-26-27(19-24)37(51)46(36(26)50)30-7-8-31(47)43-34(30)49/h1-6,13,18-19,21,30H,7-12,14-17,20,22H2,(H2,39,48)(H,43,47,49)
InChIKeyBQCUJLLWANGOMU-UHFFFAOYSA-N
MW718.84 g/mol
LogP3.57
Rot. Bonds8

About 3-[[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]methyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide

3-[[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]methyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide (PubChem CID 157427408) has the molecular formula C38H38N8O5S and a molecular weight of 718.84 g/mol. Its IUPAC name is 3-[[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]methyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]methyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide
PubChem CID157427408
Molecular FormulaC38H38N8O5S
Molecular Weight718.84 g/mol
Exact Mass718.27
IUPAC Name3-[[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]methyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide
SMILESNC(=O)c1ncc(-c2nccs2)nc1Cc1ccc(N2CCC3(CCN(Cc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1
InChIInChI=1S/C38H38N8O5S/c39-33(48)32-28(42-29(21-41-32)35-40-13-18-52-35)20-23-1-4-25(5-2-23)45-16-11-38(12-17-45)9-14-44(15-10-38)22-24-3-6-26-27(19-24)37(51)46(36(26)50)30-7-8-31(47)43-34(30)49/h1-6,13,18-19,21,30H,7-12,14-17,20,22H2,(H2,39,48)(H,43,47,49)
InChIKeyBQCUJLLWANGOMU-UHFFFAOYSA-N
XLogP3.57
TPSA171.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.84
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]methyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]methyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-[[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]methyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide (CID 157427408) is 3-[[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]methyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-[[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]methyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-[[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]methyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide is NC(=O)c1ncc(-c2nccs2)nc1Cc1ccc(N2CCC3(CCN(Cc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1.
What is the InChIKey of 3-[[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]methyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide?
The InChIKey is BQCUJLLWANGOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N8O5S/c39-33(48)32-28(42-29(21-41-32)35-40-13-18-52-35)20-23-1-4-25(5-2-23)45-16-11-38(12-17-45)9-14-44(15-10-38)22-24-3-6-26-27(19-24)37(51)46(36(26)50)30-7-8-31(47)43-34(30)49/h1-6,13,18-19,21,30H,7-12,14-17,20,22H2,(H2,39,48)(H,43,47,49).
What are the key properties of 3-[[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]methyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide?
3-[[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]methyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide has a molecular weight of 718.84 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]methyl]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 157427408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).