3-[[2-[1-[[(7S)-3-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-7-yl]methyl]azetidin-3-yl]-1,3-dihydroisoindol-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

C41H47N11O5 — CID 176741744

IUPAC3-[[2-[1-[[(7S)-3-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-7-yl]methyl]azetidin-3-yl]-1,3-dihydroisoindol-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCN1CCN([C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc5c(c4)CN(C4CN(C[C@H]6Cc7ccc8c(C9CCC(=O)NC9=O)noc8c7C6)C4)C5)n3)C2)C1=O
InChIInChI=1S/C41H47N11O5/c1-48-11-12-52(41(48)56)28-3-2-10-50(22-28)33-16-43-36(38(42)54)39(45-33)44-27-6-4-25-18-51(19-26(25)15-27)29-20-49(21-29)17-23-13-24-5-7-30-35(47-57-37(30)32(24)14-23)31-8-9-34(53)46-40(31)55/h4-7,15-16,23,28-29,31H,2-3,8-14,17-22H2,1H3,(H2,42,54)(H,44,45)(H,46,53,55)/t23-,28+,31?/m0/s1
InChIKeyPSEAMSWTYUYJQV-LUCFQOFZSA-N
MW773.90 g/mol
LogP2.73
Rot. Bonds9

About 3-[[2-[1-[[(7S)-3-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-7-yl]methyl]azetidin-3-yl]-1,3-dihydroisoindol-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

3-[[2-[1-[[(7S)-3-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-7-yl]methyl]azetidin-3-yl]-1,3-dihydroisoindol-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 176741744) has the molecular formula C41H47N11O5 and a molecular weight of 773.90 g/mol. Its IUPAC name is 3-[[2-[1-[[(7S)-3-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-7-yl]methyl]azetidin-3-yl]-1,3-dihydroisoindol-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[[2-[1-[[(7S)-3-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-7-yl]methyl]azetidin-3-yl]-1,3-dihydroisoindol-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
PubChem CID176741744
Molecular FormulaC41H47N11O5
Molecular Weight773.90 g/mol
Exact Mass773.38
IUPAC Name3-[[2-[1-[[(7S)-3-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-7-yl]methyl]azetidin-3-yl]-1,3-dihydroisoindol-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCN1CCN([C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc5c(c4)CN(C4CN(C[C@H]6Cc7ccc8c(C9CCC(=O)NC9=O)noc8c7C6)C4)C5)n3)C2)C1=O
InChIInChI=1S/C41H47N11O5/c1-48-11-12-52(41(48)56)28-3-2-10-50(22-28)33-16-43-36(38(42)54)39(45-33)44-27-6-4-25-18-51(19-26(25)15-27)29-20-49(21-29)17-23-13-24-5-7-30-35(47-57-37(30)32(24)14-23)31-8-9-34(53)46-40(31)55/h4-7,15-16,23,28-29,31H,2-3,8-14,17-22H2,1H3,(H2,42,54)(H,44,45)(H,46,53,55)/t23-,28+,31?/m0/s1
InChIKeyPSEAMSWTYUYJQV-LUCFQOFZSA-N
XLogP2.73
TPSA186.37 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.90
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[[2-[1-[[(7S)-3-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-7-yl]methyl]azetidin-3-yl]-1,3-dihydroisoindol-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-[[(7S)-3-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-7-yl]methyl]azetidin-3-yl]-1,3-dihydroisoindol-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-[[2-[1-[[(7S)-3-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-7-yl]methyl]azetidin-3-yl]-1,3-dihydroisoindol-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (CID 176741744) is 3-[[2-[1-[[(7S)-3-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-7-yl]methyl]azetidin-3-yl]-1,3-dihydroisoindol-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[[2-[1-[[(7S)-3-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-7-yl]methyl]azetidin-3-yl]-1,3-dihydroisoindol-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[[2-[1-[[(7S)-3-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-7-yl]methyl]azetidin-3-yl]-1,3-dihydroisoindol-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is CN1CCN([C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc5c(c4)CN(C4CN(C[C@H]6Cc7ccc8c(C9CCC(=O)NC9=O)noc8c7C6)C4)C5)n3)C2)C1=O.
What is the InChIKey of 3-[[2-[1-[[(7S)-3-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-7-yl]methyl]azetidin-3-yl]-1,3-dihydroisoindol-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is PSEAMSWTYUYJQV-LUCFQOFZSA-N. The full InChI is InChI=1S/C41H47N11O5/c1-48-11-12-52(41(48)56)28-3-2-10-50(22-28)33-16-43-36(38(42)54)39(45-33)44-27-6-4-25-18-51(19-26(25)15-27)29-20-49(21-29)17-23-13-24-5-7-30-35(47-57-37(30)32(24)14-23)31-8-9-34(53)46-40(31)55/h4-7,15-16,23,28-29,31H,2-3,8-14,17-22H2,1H3,(H2,42,54)(H,44,45)(H,46,53,55)/t23-,28+,31?/m0/s1.
What are the key properties of 3-[[2-[1-[[(7S)-3-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-7-yl]methyl]azetidin-3-yl]-1,3-dihydroisoindol-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?
3-[[2-[1-[[(7S)-3-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-7-yl]methyl]azetidin-3-yl]-1,3-dihydroisoindol-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 773.90 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-[[(7S)-3-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-7-yl]methyl]azetidin-3-yl]-1,3-dihydroisoindol-5-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 176741744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).