(1,3-dioxoisoindol-2-yl)methyl 2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetate

C21H13N7O4S — CID 135531991

IUPAC(1,3-dioxoisoindol-2-yl)methyl 2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetate
SMILESO=C(CSc1nnc2nc3[nH]c4ccccc4c3nn12)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H13N7O4S/c29-15(32-10-27-18(30)11-5-1-2-6-12(11)19(27)31)9-33-21-25-24-20-23-17-16(26-28(20)21)13-7-3-4-8-14(13)22-17/h1-8H,9-10H2,(H,22,23,24)
InChIKeyDNPLUZFGSXNDQV-UHFFFAOYSA-N
MW459.45 g/mol
LogP2.04
Rot. Bonds5

About (1,3-dioxoisoindol-2-yl)methyl 2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetate

(1,3-dioxoisoindol-2-yl)methyl 2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetate (PubChem CID 135531991) has the molecular formula C21H13N7O4S and a molecular weight of 459.45 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetate
PubChem CID135531991
Molecular FormulaC21H13N7O4S
Molecular Weight459.45 g/mol
Exact Mass459.07
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetate
SMILESO=C(CSc1nnc2nc3[nH]c4ccccc4c3nn12)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H13N7O4S/c29-15(32-10-27-18(30)11-5-1-2-6-12(11)19(27)31)9-33-21-25-24-20-23-17-16(26-28(20)21)13-7-3-4-8-14(13)22-17/h1-8H,9-10H2,(H,22,23,24)
InChIKeyDNPLUZFGSXNDQV-UHFFFAOYSA-N
XLogP2.04
TPSA135.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1,3-dioxoisoindol-2-yl)methyl 2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetate (CID 135531991) is (1,3-dioxoisoindol-2-yl)methyl 2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetate is O=C(CSc1nnc2nc3[nH]c4ccccc4c3nn12)OCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetate?
The InChIKey is DNPLUZFGSXNDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N7O4S/c29-15(32-10-27-18(30)11-5-1-2-6-12(11)19(27)31)9-33-21-25-24-20-23-17-16(26-28(20)21)13-7-3-4-8-14(13)22-17/h1-8H,9-10H2,(H,22,23,24).
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetate?
(1,3-dioxoisoindol-2-yl)methyl 2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetate has a molecular weight of 459.45 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetate is sourced from PubChem (CID 135531991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).