(8Z,12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene

C30H52N2 — CID 52937691

IUPAC(8Z,12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene
SMILESC1=C\CC[C@H]2C[C@@H]3CN(CCCCCC/C=C\CC[C@H]4CN(CCCCCC/1)CC[C@H]34)C2
InChIInChI=1S/C30H52N2/c1-3-7-11-15-20-31-22-19-30-28(25-31)18-14-10-6-2-4-8-12-16-21-32-24-27(17-13-9-5-1)23-29(30)26-32/h5-6,9-10,27-30H,1-4,7-8,11-26H2/b9-5-,10-6-/t27-,28-,29+,30-/m0/s1
InChIKeyMEZYUJANHMJTGP-HCBWJYQNSA-N
MW440.76 g/mol
LogP7.46
Rot. Bonds

About (8Z,12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene

(8Z,12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene (PubChem CID 52937691) has the molecular formula C30H52N2 and a molecular weight of 440.76 g/mol. Its IUPAC name is (8Z,12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene.

Molecular Properties

Compound Name(8Z,12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene
PubChem CID52937691
Molecular FormulaC30H52N2
Molecular Weight440.76 g/mol
Exact Mass440.41
IUPAC Name(8Z,12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene
SMILESC1=C\CC[C@H]2C[C@@H]3CN(CCCCCC/C=C\CC[C@H]4CN(CCCCCC/1)CC[C@H]34)C2
InChIInChI=1S/C30H52N2/c1-3-7-11-15-20-31-22-19-30-28(25-31)18-14-10-6-2-4-8-12-16-21-32-24-27(17-13-9-5-1)23-29(30)26-32/h5-6,9-10,27-30H,1-4,7-8,11-26H2/b9-5-,10-6-/t27-,28-,29+,30-/m0/s1
InChIKeyMEZYUJANHMJTGP-HCBWJYQNSA-N
XLogP7.46
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.76
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8Z,12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene 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 (8Z,12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene?
The IUPAC name of (8Z,12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene (CID 52937691) is (8Z,12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene.
What is the SMILES notation for (8Z,12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene?
The canonical SMILES for (8Z,12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene is C1=C\CC[C@H]2C[C@@H]3CN(CCCCCC/C=C\CC[C@H]4CN(CCCCCC/1)CC[C@H]34)C2.
What is the InChIKey of (8Z,12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene?
The InChIKey is MEZYUJANHMJTGP-HCBWJYQNSA-N. The full InChI is InChI=1S/C30H52N2/c1-3-7-11-15-20-31-22-19-30-28(25-31)18-14-10-6-2-4-8-12-16-21-32-24-27(17-13-9-5-1)23-29(30)26-32/h5-6,9-10,27-30H,1-4,7-8,11-26H2/b9-5-,10-6-/t27-,28-,29+,30-/m0/s1.
What are the key properties of (8Z,12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene?
(8Z,12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene has a molecular weight of 440.76 g/mol, XLogP of 7.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z,12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene is sourced from PubChem (CID 52937691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).