(12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene

C30H54N2 — CID 52937783

IUPAC(12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene
SMILESC1=C\CC[C@H]2C[C@@H]3CN(CCCCCCCCCC[C@H]4CN(CCCCCC/1)CC[C@H]34)C2
InChIInChI=1S/C30H54N2/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/h5,9,27-30H,1-4,6-8,10-26H2/b9-5-/t27-,28-,29+,30-/m0/s1
InChIKeyBYZUJRCVLKUHIW-XIJZRPANSA-N
MW442.78 g/mol
LogP7.69
Rot. Bonds

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

(12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene (PubChem CID 52937783) has the molecular formula C30H54N2 and a molecular weight of 442.78 g/mol. Its IUPAC name is (12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene.

Molecular Properties

Compound Name(12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene
PubChem CID52937783
Molecular FormulaC30H54N2
Molecular Weight442.78 g/mol
Exact Mass442.43
IUPAC Name(12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene
SMILESC1=C\CC[C@H]2C[C@@H]3CN(CCCCCCCCCC[C@H]4CN(CCCCCC/1)CC[C@H]34)C2
InChIInChI=1S/C30H54N2/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/h5,9,27-30H,1-4,6-8,10-26H2/b9-5-/t27-,28-,29+,30-/m0/s1
InChIKeyBYZUJRCVLKUHIW-XIJZRPANSA-N
XLogP7.69
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.78
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene?
The IUPAC name of (12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene (CID 52937783) is (12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene.
What is the SMILES notation for (12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene?
The canonical SMILES for (12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene is C1=C\CC[C@H]2C[C@@H]3CN(CCCCCCCCCC[C@H]4CN(CCCCCC/1)CC[C@H]34)C2.
What is the InChIKey of (12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene?
The InChIKey is BYZUJRCVLKUHIW-XIJZRPANSA-N. The full InChI is InChI=1S/C30H54N2/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/h5,9,27-30H,1-4,6-8,10-26H2/b9-5-/t27-,28-,29+,30-/m0/s1.
What are the key properties of (12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene?
(12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene has a molecular weight of 442.78 g/mol, XLogP of 7.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene is sourced from PubChem (CID 52937783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).