3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione

C20H11N3O2 — CID 5330719

IUPAC3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione
SMILESO=C1NC(=O)c2c1c1c(ccc3cc[nH]c31)c1[nH]c3ccccc3c21
InChIInChI=1S/C20H11N3O2/c24-19-15-13-10-3-1-2-4-12(10)22-18(13)11-6-5-9-7-8-21-17(9)14(11)16(15)20(25)23-19/h1-8,21-22H,(H,23,24,25)
InChIKeyDYGQMQPINIGYEV-UHFFFAOYSA-N
MW325.33 g/mol
LogP3.84
Rot. Bonds

About 3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione

3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione (PubChem CID 5330719) has the molecular formula C20H11N3O2 and a molecular weight of 325.33 g/mol. Its IUPAC name is 3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione.

Molecular Properties

Compound Name3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione
PubChem CID5330719
Molecular FormulaC20H11N3O2
Molecular Weight325.33 g/mol
Exact Mass325.09
IUPAC Name3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione
SMILESO=C1NC(=O)c2c1c1c(ccc3cc[nH]c31)c1[nH]c3ccccc3c21
InChIInChI=1S/C20H11N3O2/c24-19-15-13-10-3-1-2-4-12(10)22-18(13)11-6-5-9-7-8-21-17(9)14(11)16(15)20(25)23-19/h1-8,21-22H,(H,23,24,25)
InChIKeyDYGQMQPINIGYEV-UHFFFAOYSA-N
XLogP3.84
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione?
The IUPAC name of 3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione (CID 5330719) is 3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione.
What is the SMILES notation for 3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione?
The canonical SMILES for 3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione is O=C1NC(=O)c2c1c1c(ccc3cc[nH]c31)c1[nH]c3ccccc3c21.
What is the InChIKey of 3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione?
The InChIKey is DYGQMQPINIGYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N3O2/c24-19-15-13-10-3-1-2-4-12(10)22-18(13)11-6-5-9-7-8-21-17(9)14(11)16(15)20(25)23-19/h1-8,21-22H,(H,23,24,25).
What are the key properties of 3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione?
3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione has a molecular weight of 325.33 g/mol, XLogP of 3.84, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione is sourced from PubChem (CID 5330719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).