5-[3-(diethylamino)propyl]-18-methyl-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

C28H28N4O2 — CID 5330787

IUPAC5-[3-(diethylamino)propyl]-18-methyl-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
SMILESCCN(CC)CCCc1cccc2c1[nH]c1c3ccc4ccn(C)c4c3c3c(c21)C(=O)NC3=O
InChIInChI=1S/C28H28N4O2/c1-4-32(5-2)14-7-9-16-8-6-10-18-20-22-23(28(34)30-27(22)33)21-19(25(20)29-24(16)18)12-11-17-13-15-31(3)26(17)21/h6,8,10-13,15,29H,4-5,7,9,14H2,1-3H3,(H,30,33,34)
InChIKeyDJKBFCHOHWZUOH-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.12
Rot. Bonds6

About 5-[3-(diethylamino)propyl]-18-methyl-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

5-[3-(diethylamino)propyl]-18-methyl-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 5330787) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 5-[3-(diethylamino)propyl]-18-methyl-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 Name5-[3-(diethylamino)propyl]-18-methyl-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 CID5330787
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name5-[3-(diethylamino)propyl]-18-methyl-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
SMILESCCN(CC)CCCc1cccc2c1[nH]c1c3ccc4ccn(C)c4c3c3c(c21)C(=O)NC3=O
InChIInChI=1S/C28H28N4O2/c1-4-32(5-2)14-7-9-16-8-6-10-18-20-22-23(28(34)30-27(22)33)21-19(25(20)29-24(16)18)12-11-17-13-15-31(3)26(17)21/h6,8,10-13,15,29H,4-5,7,9,14H2,1-3H3,(H,30,33,34)
InChIKeyDJKBFCHOHWZUOH-UHFFFAOYSA-N
XLogP5.12
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[3-(diethylamino)propyl]-18-methyl-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 5-[3-(diethylamino)propyl]-18-methyl-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 5-[3-(diethylamino)propyl]-18-methyl-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 5330787) is 5-[3-(diethylamino)propyl]-18-methyl-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 5-[3-(diethylamino)propyl]-18-methyl-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 5-[3-(diethylamino)propyl]-18-methyl-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 CCN(CC)CCCc1cccc2c1[nH]c1c3ccc4ccn(C)c4c3c3c(c21)C(=O)NC3=O.
What is the InChIKey of 5-[3-(diethylamino)propyl]-18-methyl-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 DJKBFCHOHWZUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-4-32(5-2)14-7-9-16-8-6-10-18-20-22-23(28(34)30-27(22)33)21-19(25(20)29-24(16)18)12-11-17-13-15-31(3)26(17)21/h6,8,10-13,15,29H,4-5,7,9,14H2,1-3H3,(H,30,33,34).
What are the key properties of 5-[3-(diethylamino)propyl]-18-methyl-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?
5-[3-(diethylamino)propyl]-18-methyl-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 452.56 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(diethylamino)propyl]-18-methyl-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 5330787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).