16-methyl-5-(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione

C36H20N2O4 — CID 58151073

IUPAC16-methyl-5-(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
SMILESCN1C(=O)c2cccc3c(-c4ccc5c6ccc7c8c(ccc(c9cccc4c95)c86)C(=O)N(C)C7=O)ccc(c23)C1=O
InChIInChI=1S/C36H20N2O4/c1-37-33(39)25-8-4-6-20-18(10-14-26(30(20)25)34(37)40)17-9-11-22-24-13-16-28-32-27(35(41)38(2)36(28)42)15-12-23(31(24)32)21-7-3-5-19(17)29(21)22/h3-16H,1-2H3
InChIKeyCUUKPGOWKIVDJT-UHFFFAOYSA-N
MW544.57 g/mol
LogP7.01
Rot. Bonds1

About 16-methyl-5-(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione

16-methyl-5-(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione (PubChem CID 58151073) has the molecular formula C36H20N2O4 and a molecular weight of 544.57 g/mol. Its IUPAC name is 16-methyl-5-(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione.

Molecular Properties

Compound Name16-methyl-5-(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
PubChem CID58151073
Molecular FormulaC36H20N2O4
Molecular Weight544.57 g/mol
Exact Mass544.14
IUPAC Name16-methyl-5-(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
SMILESCN1C(=O)c2cccc3c(-c4ccc5c6ccc7c8c(ccc(c9cccc4c95)c86)C(=O)N(C)C7=O)ccc(c23)C1=O
InChIInChI=1S/C36H20N2O4/c1-37-33(39)25-8-4-6-20-18(10-14-26(30(20)25)34(37)40)17-9-11-22-24-13-16-28-32-27(35(41)38(2)36(28)42)15-12-23(31(24)32)21-7-3-5-19(17)29(21)22/h3-16H,1-2H3
InChIKeyCUUKPGOWKIVDJT-UHFFFAOYSA-N
XLogP7.01
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.57
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-methyl-5-(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-methyl-5-(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?
The IUPAC name of 16-methyl-5-(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione (CID 58151073) is 16-methyl-5-(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione.
What is the SMILES notation for 16-methyl-5-(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?
The canonical SMILES for 16-methyl-5-(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione is CN1C(=O)c2cccc3c(-c4ccc5c6ccc7c8c(ccc(c9cccc4c95)c86)C(=O)N(C)C7=O)ccc(c23)C1=O.
What is the InChIKey of 16-methyl-5-(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?
The InChIKey is CUUKPGOWKIVDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N2O4/c1-37-33(39)25-8-4-6-20-18(10-14-26(30(20)25)34(37)40)17-9-11-22-24-13-16-28-32-27(35(41)38(2)36(28)42)15-12-23(31(24)32)21-7-3-5-19(17)29(21)22/h3-16H,1-2H3.
What are the key properties of 16-methyl-5-(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?
16-methyl-5-(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione has a molecular weight of 544.57 g/mol, XLogP of 7.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-5-(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione is sourced from PubChem (CID 58151073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).