(12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-en-34-one

C32H56N2O — CID 177431449

IUPAC(12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-en-34-one
SMILESO=C1[C@@H]2CCCCCCCCCCN3CC[C@@H]4[C@@H](CCCCCC/C=C\CCCCN1C[C@@H]4C2)C3
InChIInChI=1S/C32H56N2O/c35-32-28-19-15-11-7-4-6-9-13-17-22-33-24-21-31-29(26-33)20-16-12-8-3-1-2-5-10-14-18-23-34(32)27-30(31)25-28/h2,5,28-31H,1,3-4,6-27H2/b5-2-/t28-,29+,30+,31-/m1/s1
InChIKeyCWFVEJPWNTZZFC-MXCHZMRJSA-N
MW484.81 g/mol
LogP7.99
Rot. Bonds

About (12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-en-34-one

(12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-en-34-one (PubChem CID 177431449) has the molecular formula C32H56N2O and a molecular weight of 484.81 g/mol. Its IUPAC name is (12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-en-34-one.

Molecular Properties

Compound Name(12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-en-34-one
PubChem CID177431449
Molecular FormulaC32H56N2O
Molecular Weight484.81 g/mol
Exact Mass484.44
IUPAC Name(12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-en-34-one
SMILESO=C1[C@@H]2CCCCCCCCCCN3CC[C@@H]4[C@@H](CCCCCC/C=C\CCCCN1C[C@@H]4C2)C3
InChIInChI=1S/C32H56N2O/c35-32-28-19-15-11-7-4-6-9-13-17-22-33-24-21-31-29(26-33)20-16-12-8-3-1-2-5-10-14-18-23-34(32)27-30(31)25-28/h2,5,28-31H,1,3-4,6-27H2/b5-2-/t28-,29+,30+,31-/m1/s1
InChIKeyCWFVEJPWNTZZFC-MXCHZMRJSA-N
XLogP7.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.81
LogP ≤ 57.99
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,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-en-34-one?
The IUPAC name of (12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-en-34-one (CID 177431449) is (12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-en-34-one.
What is the SMILES notation for (12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-en-34-one?
The canonical SMILES for (12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-en-34-one is O=C1[C@@H]2CCCCCCCCCCN3CC[C@@H]4[C@@H](CCCCCC/C=C\CCCCN1C[C@@H]4C2)C3.
What is the InChIKey of (12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-en-34-one?
The InChIKey is CWFVEJPWNTZZFC-MXCHZMRJSA-N. The full InChI is InChI=1S/C32H56N2O/c35-32-28-19-15-11-7-4-6-9-13-17-22-33-24-21-31-29(26-33)20-16-12-8-3-1-2-5-10-14-18-23-34(32)27-30(31)25-28/h2,5,28-31H,1,3-4,6-27H2/b5-2-/t28-,29+,30+,31-/m1/s1.
What are the key properties of (12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-en-34-one?
(12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-en-34-one has a molecular weight of 484.81 g/mol, XLogP of 7.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-en-34-one is sourced from PubChem (CID 177431449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).