18-methyl-6-phenylmethoxy-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

C28H19N3O3 — CID 5330743

IUPAC18-methyl-6-phenylmethoxy-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(OCc6ccccc6)ccc5c4c4c(c3c21)C(=O)NC4=O
InChIInChI=1S/C28H19N3O3/c1-31-12-11-16-7-9-19-22(26(16)31)24-23(27(32)30-28(24)33)21-18-10-8-17(13-20(18)29-25(19)21)34-14-15-5-3-2-4-6-15/h2-13,29H,14H2,1H3,(H,30,32,33)
InChIKeyUJKRVJIQLNJQLU-UHFFFAOYSA-N
MW445.48 g/mol
LogP5.43
Rot. Bonds3

About 18-methyl-6-phenylmethoxy-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

18-methyl-6-phenylmethoxy-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 5330743) has the molecular formula C28H19N3O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 18-methyl-6-phenylmethoxy-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 Name18-methyl-6-phenylmethoxy-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 CID5330743
Molecular FormulaC28H19N3O3
Molecular Weight445.48 g/mol
Exact Mass445.14
IUPAC Name18-methyl-6-phenylmethoxy-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(OCc6ccccc6)ccc5c4c4c(c3c21)C(=O)NC4=O
InChIInChI=1S/C28H19N3O3/c1-31-12-11-16-7-9-19-22(26(16)31)24-23(27(32)30-28(24)33)21-18-10-8-17(13-20(18)29-25(19)21)34-14-15-5-3-2-4-6-15/h2-13,29H,14H2,1H3,(H,30,32,33)
InChIKeyUJKRVJIQLNJQLU-UHFFFAOYSA-N
XLogP5.43
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 18-methyl-6-phenylmethoxy-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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 18-methyl-6-phenylmethoxy-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 18-methyl-6-phenylmethoxy-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 5330743) is 18-methyl-6-phenylmethoxy-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 18-methyl-6-phenylmethoxy-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 18-methyl-6-phenylmethoxy-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(OCc6ccccc6)ccc5c4c4c(c3c21)C(=O)NC4=O.
What is the InChIKey of 18-methyl-6-phenylmethoxy-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 UJKRVJIQLNJQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O3/c1-31-12-11-16-7-9-19-22(26(16)31)24-23(27(32)30-28(24)33)21-18-10-8-17(13-20(18)29-25(19)21)34-14-15-5-3-2-4-6-15/h2-13,29H,14H2,1H3,(H,30,32,33).
What are the key properties of 18-methyl-6-phenylmethoxy-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?
18-methyl-6-phenylmethoxy-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 445.48 g/mol, XLogP of 5.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methyl-6-phenylmethoxy-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 5330743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).