(2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate

C36H39N3O6 — CID 87618385

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate
SMILESCC/N=c1\cc2oc3cc(C)c(C)cc3c(-c3ccccc3C(=O)N(C)CCCCCC(=O)ON3C(=O)CCC3=O)c-2cc1C
InChIInChI=1S/C36H39N3O6/c1-6-37-29-21-31-28(19-24(29)4)35(27-18-22(2)23(3)20-30(27)44-31)25-12-9-10-13-26(25)36(43)38(5)17-11-7-8-14-34(42)45-39-32(40)15-16-33(39)41/h9-10,12-13,18-21H,6-8,11,14-17H2,1-5H3/b37-29+
InChIKeyCVBVLPGMSLEBNN-SMTCOIIISA-N
MW609.72 g/mol
LogP6.29
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate (PubChem CID 87618385) has the molecular formula C36H39N3O6 and a molecular weight of 609.72 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate
PubChem CID87618385
Molecular FormulaC36H39N3O6
Molecular Weight609.72 g/mol
Exact Mass609.28
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate
SMILESCC/N=c1\cc2oc3cc(C)c(C)cc3c(-c3ccccc3C(=O)N(C)CCCCCC(=O)ON3C(=O)CCC3=O)c-2cc1C
InChIInChI=1S/C36H39N3O6/c1-6-37-29-21-31-28(19-24(29)4)35(27-18-22(2)23(3)20-30(27)44-31)25-12-9-10-13-26(25)36(43)38(5)17-11-7-8-14-34(42)45-39-32(40)15-16-33(39)41/h9-10,12-13,18-21H,6-8,11,14-17H2,1-5H3/b37-29+
InChIKeyCVBVLPGMSLEBNN-SMTCOIIISA-N
XLogP6.29
TPSA109.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.72
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate (CID 87618385) is (2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate is CC/N=c1\cc2oc3cc(C)c(C)cc3c(-c3ccccc3C(=O)N(C)CCCCCC(=O)ON3C(=O)CCC3=O)c-2cc1C.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate?
The InChIKey is CVBVLPGMSLEBNN-SMTCOIIISA-N. The full InChI is InChI=1S/C36H39N3O6/c1-6-37-29-21-31-28(19-24(29)4)35(27-18-22(2)23(3)20-30(27)44-31)25-12-9-10-13-26(25)36(43)38(5)17-11-7-8-14-34(42)45-39-32(40)15-16-33(39)41/h9-10,12-13,18-21H,6-8,11,14-17H2,1-5H3/b37-29+.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate has a molecular weight of 609.72 g/mol, XLogP of 6.29, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate is sourced from PubChem (CID 87618385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).