6-hydroxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione

C21H13N3O3 — CID 5330738

IUPAC6-hydroxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione
SMILESCn1ccc2ccc3c4[nH]c5cc(O)ccc5c4c4c(c3c21)C(=O)NC4=O
InChIInChI=1S/C21H13N3O3/c1-24-7-6-9-2-4-12-15(19(9)24)17-16(20(26)23-21(17)27)14-11-5-3-10(25)8-13(11)22-18(12)14/h2-8,22,25H,1H3,(H,23,26,27)
InChIKeyWGJXQPAASLPNOB-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.56
Rot. Bonds

About 6-hydroxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione

6-hydroxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione (PubChem CID 5330738) has the molecular formula C21H13N3O3 and a molecular weight of 355.35 g/mol. Its IUPAC name is 6-hydroxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione.

Molecular Properties

Compound Name6-hydroxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione
PubChem CID5330738
Molecular FormulaC21H13N3O3
Molecular Weight355.35 g/mol
Exact Mass355.10
IUPAC Name6-hydroxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione
SMILESCn1ccc2ccc3c4[nH]c5cc(O)ccc5c4c4c(c3c21)C(=O)NC4=O
InChIInChI=1S/C21H13N3O3/c1-24-7-6-9-2-4-12-15(19(9)24)17-16(20(26)23-21(17)27)14-11-5-3-10(25)8-13(11)22-18(12)14/h2-8,22,25H,1H3,(H,23,26,27)
InChIKeyWGJXQPAASLPNOB-UHFFFAOYSA-N
XLogP3.56
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-hydroxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
The IUPAC name of 6-hydroxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione (CID 5330738) is 6-hydroxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione.
What is the SMILES notation for 6-hydroxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
The canonical SMILES for 6-hydroxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione is Cn1ccc2ccc3c4[nH]c5cc(O)ccc5c4c4c(c3c21)C(=O)NC4=O.
What is the InChIKey of 6-hydroxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
The InChIKey is WGJXQPAASLPNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O3/c1-24-7-6-9-2-4-12-15(19(9)24)17-16(20(26)23-21(17)27)14-11-5-3-10(25)8-13(11)22-18(12)14/h2-8,22,25H,1H3,(H,23,26,27).
What are the key properties of 6-hydroxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
6-hydroxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione has a molecular weight of 355.35 g/mol, XLogP of 3.56, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione is sourced from PubChem (CID 5330738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).