(2,5-dioxopyrrolidin-1-yl) 6-(3,5,5-trimethyl-10,12-dioxo-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)hexanoate

C27H31N4O6+ — CID 53245310

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-(3,5,5-trimethyl-10,12-dioxo-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)hexanoate
SMILESCN1C[N+](C)(C)Cc2cc3c4c(cccc4c21)C(=O)N(CCCCCC(=O)ON1C(=O)CCC1=O)C3=O
InChIInChI=1S/C27H31N4O6/c1-28-16-31(2,3)15-17-14-20-24-18(25(17)28)8-7-9-19(24)26(35)29(27(20)36)13-6-4-5-10-23(34)37-30-21(32)11-12-22(30)33/h7-9,14H,4-6,10-13,15-16H2,1-3H3/q+1
InChIKeyYHBGTCPNJGTRMW-UHFFFAOYSA-N
MW507.57 g/mol
LogP2.59
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) 6-(3,5,5-trimethyl-10,12-dioxo-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-(3,5,5-trimethyl-10,12-dioxo-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)hexanoate (PubChem CID 53245310) has the molecular formula C27H31N4O6+ and a molecular weight of 507.57 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-(3,5,5-trimethyl-10,12-dioxo-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-(3,5,5-trimethyl-10,12-dioxo-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)hexanoate
PubChem CID53245310
Molecular FormulaC27H31N4O6+
Molecular Weight507.57 g/mol
Exact Mass507.22
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-(3,5,5-trimethyl-10,12-dioxo-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)hexanoate
SMILESCN1C[N+](C)(C)Cc2cc3c4c(cccc4c21)C(=O)N(CCCCCC(=O)ON1C(=O)CCC1=O)C3=O
InChIInChI=1S/C27H31N4O6/c1-28-16-31(2,3)15-17-14-20-24-18(25(17)28)8-7-9-19(24)26(35)29(27(20)36)13-6-4-5-10-23(34)37-30-21(32)11-12-22(30)33/h7-9,14H,4-6,10-13,15-16H2,1-3H3/q+1
InChIKeyYHBGTCPNJGTRMW-UHFFFAOYSA-N
XLogP2.59
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 52.59
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 6-(3,5,5-trimethyl-10,12-dioxo-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5,5,11-tetramethyl-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaene-10,12-dione
CID 12063766
6-(4,4,6-trimethyl-10,12-dioxo-6,11-diaza-4-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8,13,15-pentaen-11-yl)hexanoic acid hydroxide
CID 157350641
2-[13-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl-trimethylazanium
CID 88869990
(2,5-dioxopyrrolidin-1-yl) 4-(3,5-dimethyl-10,12-dioxo-3,5,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)benzoate
CID 118074386
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
6-nitro-2-(6-oxoheptyl)benzo[de]isoquinoline-1,3-dione
CID 88592122
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
(2,5-dioxopyrrolidin-1-yl) 8-oxononanoate
CID 88976208
(2,5-dioxopyrrolidin-1-yl) 8-perylen-1-yloctanoate
CID 87459608
(2,5-dioxopyrrolidin-1-yl) 16,16,18-trimethyl-18-aza-16-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9(21),10,12,14(19)-octaene-3-carboxylate hexafluorophosphate
CID 53244345
(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]hexanoate chloride
CID 167312910
23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-(3,5,5-trimethyl-10,12-dioxo-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-(3,5,5-trimethyl-10,12-dioxo-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)hexanoate (CID 53245310) is (2,5-dioxopyrrolidin-1-yl) 6-(3,5,5-trimethyl-10,12-dioxo-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-(3,5,5-trimethyl-10,12-dioxo-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-(3,5,5-trimethyl-10,12-dioxo-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)hexanoate is CN1C[N+](C)(C)Cc2cc3c4c(cccc4c21)C(=O)N(CCCCCC(=O)ON1C(=O)CCC1=O)C3=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-(3,5,5-trimethyl-10,12-dioxo-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)hexanoate?
The InChIKey is YHBGTCPNJGTRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N4O6/c1-28-16-31(2,3)15-17-14-20-24-18(25(17)28)8-7-9-19(24)26(35)29(27(20)36)13-6-4-5-10-23(34)37-30-21(32)11-12-22(30)33/h7-9,14H,4-6,10-13,15-16H2,1-3H3/q+1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-(3,5,5-trimethyl-10,12-dioxo-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-(3,5,5-trimethyl-10,12-dioxo-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)hexanoate has a molecular weight of 507.57 g/mol, XLogP of 2.59, 7 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-(3,5,5-trimethyl-10,12-dioxo-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)hexanoate is sourced from PubChem (CID 53245310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).