18-methyl-5-(2-piperidin-1-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

C28H26N4O2 — CID 5330779

IUPAC18-methyl-5-(2-piperidin-1-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(CCN6CCCCC6)cccc5c4c4c(c3c21)C(=O)NC4=O
InChIInChI=1S/C28H26N4O2/c1-31-14-10-17-8-9-19-21(26(17)31)23-22(27(33)30-28(23)34)20-18-7-5-6-16(24(18)29-25(19)20)11-15-32-12-3-2-4-13-32/h5-10,14,29H,2-4,11-13,15H2,1H3,(H,30,33,34)
InChIKeyGPNZOTCLQNMQIC-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.88
Rot. Bonds3

About 18-methyl-5-(2-piperidin-1-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-piperidin-1-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 5330779) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 18-methyl-5-(2-piperidin-1-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-piperidin-1-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 CID5330779
Molecular FormulaC28H26N4O2
Molecular Weight450.54 g/mol
Exact Mass450.21
IUPAC Name18-methyl-5-(2-piperidin-1-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(CCN6CCCCC6)cccc5c4c4c(c3c21)C(=O)NC4=O
InChIInChI=1S/C28H26N4O2/c1-31-14-10-17-8-9-19-21(26(17)31)23-22(27(33)30-28(23)34)20-18-7-5-6-16(24(18)29-25(19)20)11-15-32-12-3-2-4-13-32/h5-10,14,29H,2-4,11-13,15H2,1H3,(H,30,33,34)
InChIKeyGPNZOTCLQNMQIC-UHFFFAOYSA-N
XLogP4.88
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 18-methyl-5-(2-piperidin-1-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-piperidin-1-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-piperidin-1-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 5330779) is 18-methyl-5-(2-piperidin-1-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-piperidin-1-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-piperidin-1-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(CCN6CCCCC6)cccc5c4c4c(c3c21)C(=O)NC4=O.
What is the InChIKey of 18-methyl-5-(2-piperidin-1-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 GPNZOTCLQNMQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2/c1-31-14-10-17-8-9-19-21(26(17)31)23-22(27(33)30-28(23)34)20-18-7-5-6-16(24(18)29-25(19)20)11-15-32-12-3-2-4-13-32/h5-10,14,29H,2-4,11-13,15H2,1H3,(H,30,33,34).
What are the key properties of 18-methyl-5-(2-piperidin-1-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-piperidin-1-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 450.54 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methyl-5-(2-piperidin-1-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 5330779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).