(5Z,11S,12S,20Z,27S,29S)-1,15-diazatetracyclo[25.3.1.111,15.012,29]dotriaconta-5,20-diene

C30H52N2 — CID 54612745

IUPAC(5Z,11S,12S,20Z,27S,29S)-1,15-diazatetracyclo[25.3.1.111,15.012,29]dotriaconta-5,20-diene
SMILESC1=C\CCCCN2CC[C@H]3[C@H](CCCC/C=C\CCCN4C[C@@H](CCCCC/1)C[C@@H]3C4)C2
InChIInChI=1S/C30H52N2/c1-2-5-9-13-17-27-23-29-26-32(24-27)21-16-12-8-4-6-10-14-18-28-25-31(22-19-30(28)29)20-15-11-7-3-1/h1,3-4,8,27-30H,2,5-7,9-26H2/b3-1-,8-4-/t27-,28+,29+,30-/m0/s1
InChIKeyAMFQWROOQAKDDB-UHOORYNDSA-N
MW440.76 g/mol
LogP7.46
Rot. Bonds

About (5Z,11S,12S,20Z,27S,29S)-1,15-diazatetracyclo[25.3.1.111,15.012,29]dotriaconta-5,20-diene

(5Z,11S,12S,20Z,27S,29S)-1,15-diazatetracyclo[25.3.1.111,15.012,29]dotriaconta-5,20-diene (PubChem CID 54612745) has the molecular formula C30H52N2 and a molecular weight of 440.76 g/mol. Its IUPAC name is (5Z,11S,12S,20Z,27S,29S)-1,15-diazatetracyclo[25.3.1.111,15.012,29]dotriaconta-5,20-diene.

Molecular Properties

Compound Name(5Z,11S,12S,20Z,27S,29S)-1,15-diazatetracyclo[25.3.1.111,15.012,29]dotriaconta-5,20-diene
PubChem CID54612745
Molecular FormulaC30H52N2
Molecular Weight440.76 g/mol
Exact Mass440.41
IUPAC Name(5Z,11S,12S,20Z,27S,29S)-1,15-diazatetracyclo[25.3.1.111,15.012,29]dotriaconta-5,20-diene
SMILESC1=C\CCCCN2CC[C@H]3[C@H](CCCC/C=C\CCCN4C[C@@H](CCCCC/1)C[C@@H]3C4)C2
InChIInChI=1S/C30H52N2/c1-2-5-9-13-17-27-23-29-26-32(24-27)21-16-12-8-4-6-10-14-18-28-25-31(22-19-30(28)29)20-15-11-7-3-1/h1,3-4,8,27-30H,2,5-7,9-26H2/b3-1-,8-4-/t27-,28+,29+,30-/m0/s1
InChIKeyAMFQWROOQAKDDB-UHOORYNDSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (5Z,11S,12S,20Z,27S,29S)-1,15-diazatetracyclo[25.3.1.111,15.012,29]dotriaconta-5,20-diene?
The IUPAC name of (5Z,11S,12S,20Z,27S,29S)-1,15-diazatetracyclo[25.3.1.111,15.012,29]dotriaconta-5,20-diene (CID 54612745) is (5Z,11S,12S,20Z,27S,29S)-1,15-diazatetracyclo[25.3.1.111,15.012,29]dotriaconta-5,20-diene.
What is the SMILES notation for (5Z,11S,12S,20Z,27S,29S)-1,15-diazatetracyclo[25.3.1.111,15.012,29]dotriaconta-5,20-diene?
The canonical SMILES for (5Z,11S,12S,20Z,27S,29S)-1,15-diazatetracyclo[25.3.1.111,15.012,29]dotriaconta-5,20-diene is C1=C\CCCCN2CC[C@H]3[C@H](CCCC/C=C\CCCN4C[C@@H](CCCCC/1)C[C@@H]3C4)C2.
What is the InChIKey of (5Z,11S,12S,20Z,27S,29S)-1,15-diazatetracyclo[25.3.1.111,15.012,29]dotriaconta-5,20-diene?
The InChIKey is AMFQWROOQAKDDB-UHOORYNDSA-N. The full InChI is InChI=1S/C30H52N2/c1-2-5-9-13-17-27-23-29-26-32(24-27)21-16-12-8-4-6-10-14-18-28-25-31(22-19-30(28)29)20-15-11-7-3-1/h1,3-4,8,27-30H,2,5-7,9-26H2/b3-1-,8-4-/t27-,28+,29+,30-/m0/s1.
What are the key properties of (5Z,11S,12S,20Z,27S,29S)-1,15-diazatetracyclo[25.3.1.111,15.012,29]dotriaconta-5,20-diene?
(5Z,11S,12S,20Z,27S,29S)-1,15-diazatetracyclo[25.3.1.111,15.012,29]dotriaconta-5,20-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 (5Z,11S,12S,20Z,27S,29S)-1,15-diazatetracyclo[25.3.1.111,15.012,29]dotriaconta-5,20-diene is sourced from PubChem (CID 54612745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).