18-methyl-5-(2-morpholin-4-ylethyl)-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

C27H24N4O3 — CID 5330781

IUPAC18-methyl-5-(2-morpholin-4-ylethyl)-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
SMILESCn1ccc2ccc3c4[nH]c5c(CCN6CCOCC6)cccc5c4c4c(c3c21)C(=O)NC4=O
InChIInChI=1S/C27H24N4O3/c1-30-9-7-16-5-6-18-20(25(16)30)22-21(26(32)29-27(22)33)19-17-4-2-3-15(23(17)28-24(18)19)8-10-31-11-13-34-14-12-31/h2-7,9,28H,8,10-14H2,1H3,(H,29,32,33)
InChIKeyBDOCJJUGIOCUKN-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.72
Rot. Bonds3

About 18-methyl-5-(2-morpholin-4-ylethyl)-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

18-methyl-5-(2-morpholin-4-ylethyl)-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 5330781) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 18-methyl-5-(2-morpholin-4-ylethyl)-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 Name18-methyl-5-(2-morpholin-4-ylethyl)-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 CID5330781
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name18-methyl-5-(2-morpholin-4-ylethyl)-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
SMILESCn1ccc2ccc3c4[nH]c5c(CCN6CCOCC6)cccc5c4c4c(c3c21)C(=O)NC4=O
InChIInChI=1S/C27H24N4O3/c1-30-9-7-16-5-6-18-20(25(16)30)22-21(26(32)29-27(22)33)19-17-4-2-3-15(23(17)28-24(18)19)8-10-31-11-13-34-14-12-31/h2-7,9,28H,8,10-14H2,1H3,(H,29,32,33)
InChIKeyBDOCJJUGIOCUKN-UHFFFAOYSA-N
XLogP3.72
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 18-methyl-5-(2-morpholin-4-ylethyl)-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 18-methyl-5-(2-morpholin-4-ylethyl)-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 18-methyl-5-(2-morpholin-4-ylethyl)-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 5330781) is 18-methyl-5-(2-morpholin-4-ylethyl)-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 18-methyl-5-(2-morpholin-4-ylethyl)-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 18-methyl-5-(2-morpholin-4-ylethyl)-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 Cn1ccc2ccc3c4[nH]c5c(CCN6CCOCC6)cccc5c4c4c(c3c21)C(=O)NC4=O.
What is the InChIKey of 18-methyl-5-(2-morpholin-4-ylethyl)-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 BDOCJJUGIOCUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-30-9-7-16-5-6-18-20(25(16)30)22-21(26(32)29-27(22)33)19-17-4-2-3-15(23(17)28-24(18)19)8-10-31-11-13-34-14-12-31/h2-7,9,28H,8,10-14H2,1H3,(H,29,32,33).
What are the key properties of 18-methyl-5-(2-morpholin-4-ylethyl)-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?
18-methyl-5-(2-morpholin-4-ylethyl)-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 452.51 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methyl-5-(2-morpholin-4-ylethyl)-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 5330781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).