(1R,2E,19S,20R,25S)-13,17-diazatricyclo[17.8.0.020,25]heptacosa-2,9,26-triene

C25H42N2 — CID 163191573

IUPAC(1R,2E,19S,20R,25S)-13,17-diazatricyclo[17.8.0.020,25]heptacosa-2,9,26-triene
SMILESC1=CCCNCCCNC[C@H]2[C@@H]3CCCC[C@H]3C=C[C@H]2/C=C/CCCCC1
InChIInChI=1S/C25H42N2/c1-2-4-6-8-13-23-17-16-22-14-9-10-15-24(22)25(23)21-27-20-12-19-26-18-11-7-5-3-1/h5,7-8,13,16-17,22-27H,1-4,6,9-12,14-15,18-21H2/b7-5?,13-8+/t22-,23+,24+,25+/m0/s1
InChIKeyYMEPYIIXGBBSMO-IAYKKJIOSA-N
MW370.63 g/mol
LogP5.63
Rot. Bonds

About (1R,2E,19S,20R,25S)-13,17-diazatricyclo[17.8.0.020,25]heptacosa-2,9,26-triene

(1R,2E,19S,20R,25S)-13,17-diazatricyclo[17.8.0.020,25]heptacosa-2,9,26-triene (PubChem CID 163191573) has the molecular formula C25H42N2 and a molecular weight of 370.63 g/mol. Its IUPAC name is (1R,2E,19S,20R,25S)-13,17-diazatricyclo[17.8.0.020,25]heptacosa-2,9,26-triene.

Molecular Properties

Compound Name(1R,2E,19S,20R,25S)-13,17-diazatricyclo[17.8.0.020,25]heptacosa-2,9,26-triene
PubChem CID163191573
Molecular FormulaC25H42N2
Molecular Weight370.63 g/mol
Exact Mass370.33
IUPAC Name(1R,2E,19S,20R,25S)-13,17-diazatricyclo[17.8.0.020,25]heptacosa-2,9,26-triene
SMILESC1=CCCNCCCNC[C@H]2[C@@H]3CCCC[C@H]3C=C[C@H]2/C=C/CCCCC1
InChIInChI=1S/C25H42N2/c1-2-4-6-8-13-23-17-16-22-14-9-10-15-24(22)25(23)21-27-20-12-19-26-18-11-7-5-3-1/h5,7-8,13,16-17,22-27H,1-4,6,9-12,14-15,18-21H2/b7-5?,13-8+/t22-,23+,24+,25+/m0/s1
InChIKeyYMEPYIIXGBBSMO-IAYKKJIOSA-N
XLogP5.63
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.63
LogP ≤ 55.63
H-Bond Donors ≤ 52
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 (1R,2E,19S,20R,25S)-13,17-diazatricyclo[17.8.0.020,25]heptacosa-2,9,26-triene?
The IUPAC name of (1R,2E,19S,20R,25S)-13,17-diazatricyclo[17.8.0.020,25]heptacosa-2,9,26-triene (CID 163191573) is (1R,2E,19S,20R,25S)-13,17-diazatricyclo[17.8.0.020,25]heptacosa-2,9,26-triene.
What is the SMILES notation for (1R,2E,19S,20R,25S)-13,17-diazatricyclo[17.8.0.020,25]heptacosa-2,9,26-triene?
The canonical SMILES for (1R,2E,19S,20R,25S)-13,17-diazatricyclo[17.8.0.020,25]heptacosa-2,9,26-triene is C1=CCCNCCCNC[C@H]2[C@@H]3CCCC[C@H]3C=C[C@H]2/C=C/CCCCC1.
What is the InChIKey of (1R,2E,19S,20R,25S)-13,17-diazatricyclo[17.8.0.020,25]heptacosa-2,9,26-triene?
The InChIKey is YMEPYIIXGBBSMO-IAYKKJIOSA-N. The full InChI is InChI=1S/C25H42N2/c1-2-4-6-8-13-23-17-16-22-14-9-10-15-24(22)25(23)21-27-20-12-19-26-18-11-7-5-3-1/h5,7-8,13,16-17,22-27H,1-4,6,9-12,14-15,18-21H2/b7-5?,13-8+/t22-,23+,24+,25+/m0/s1.
What are the key properties of (1R,2E,19S,20R,25S)-13,17-diazatricyclo[17.8.0.020,25]heptacosa-2,9,26-triene?
(1R,2E,19S,20R,25S)-13,17-diazatricyclo[17.8.0.020,25]heptacosa-2,9,26-triene has a molecular weight of 370.63 g/mol, XLogP of 5.63, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,19S,20R,25S)-13,17-diazatricyclo[17.8.0.020,25]heptacosa-2,9,26-triene is sourced from PubChem (CID 163191573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).