(3S,5S)-3,5-dimethyl-2,6,14,21-tetrazatricyclo[20.5.0.07,13]heptacosa-1(27),7,9,11,13,21,23,25-octaene

C25H34N4 — CID 10916160

IUPAC(3S,5S)-3,5-dimethyl-2,6,14,21-tetrazatricyclo[20.5.0.07,13]heptacosa-1(27),7,9,11,13,21,23,25-octaene
SMILESC[C@H]1C[C@H](C)NC2=CC=CC=C/C2=N\CCCCCC/N=C2\C=CC=CC=C2N1
InChIInChI=1S/C25H34N4/c1-20-19-21(2)29-25-16-10-6-8-14-23(25)27-18-12-4-3-11-17-26-22-13-7-5-9-15-24(22)28-20/h5-10,13-16,20-21,28-29H,3-4,11-12,17-19H2,1-2H3/b26-22+,27-23+/t20-,21-/m0/s1
InChIKeyLSEDVKYGFKNXQJ-KELNJLITSA-N
MW390.57 g/mol
LogP4.81
Rot. Bonds

About (3S,5S)-3,5-dimethyl-2,6,14,21-tetrazatricyclo[20.5.0.07,13]heptacosa-1(27),7,9,11,13,21,23,25-octaene

(3S,5S)-3,5-dimethyl-2,6,14,21-tetrazatricyclo[20.5.0.07,13]heptacosa-1(27),7,9,11,13,21,23,25-octaene (PubChem CID 10916160) has the molecular formula C25H34N4 and a molecular weight of 390.57 g/mol. Its IUPAC name is (3S,5S)-3,5-dimethyl-2,6,14,21-tetrazatricyclo[20.5.0.07,13]heptacosa-1(27),7,9,11,13,21,23,25-octaene.

Molecular Properties

Compound Name(3S,5S)-3,5-dimethyl-2,6,14,21-tetrazatricyclo[20.5.0.07,13]heptacosa-1(27),7,9,11,13,21,23,25-octaene
PubChem CID10916160
Molecular FormulaC25H34N4
Molecular Weight390.57 g/mol
Exact Mass390.28
IUPAC Name(3S,5S)-3,5-dimethyl-2,6,14,21-tetrazatricyclo[20.5.0.07,13]heptacosa-1(27),7,9,11,13,21,23,25-octaene
SMILESC[C@H]1C[C@H](C)NC2=CC=CC=C/C2=N\CCCCCC/N=C2\C=CC=CC=C2N1
InChIInChI=1S/C25H34N4/c1-20-19-21(2)29-25-16-10-6-8-14-23(25)27-18-12-4-3-11-17-26-22-13-7-5-9-15-24(22)28-20/h5-10,13-16,20-21,28-29H,3-4,11-12,17-19H2,1-2H3/b26-22+,27-23+/t20-,21-/m0/s1
InChIKeyLSEDVKYGFKNXQJ-KELNJLITSA-N
XLogP4.81
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'colchicine_A(3)', 'substructure': 'N/A'}

Analyze (3S,5S)-3,5-dimethyl-2,6,14,21-tetrazatricyclo[20.5.0.07,13]heptacosa-1(27),7,9,11,13,21,23,25-octaene with MolForge

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CID 358339
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CID 173543124
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2,7,15,20-Tetrazatricyclo[19.5.0.08,14]hexacosa-1,8,10,12,14,21,23,25-octaene
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CID 358327
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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3,5-dimethyl-2,6,14,21-tetrazatricyclo[20.5.0.07,13]heptacosa-1(27),7,9,11,13,21,23,25-octaene?
The IUPAC name of (3S,5S)-3,5-dimethyl-2,6,14,21-tetrazatricyclo[20.5.0.07,13]heptacosa-1(27),7,9,11,13,21,23,25-octaene (CID 10916160) is (3S,5S)-3,5-dimethyl-2,6,14,21-tetrazatricyclo[20.5.0.07,13]heptacosa-1(27),7,9,11,13,21,23,25-octaene.
What is the SMILES notation for (3S,5S)-3,5-dimethyl-2,6,14,21-tetrazatricyclo[20.5.0.07,13]heptacosa-1(27),7,9,11,13,21,23,25-octaene?
The canonical SMILES for (3S,5S)-3,5-dimethyl-2,6,14,21-tetrazatricyclo[20.5.0.07,13]heptacosa-1(27),7,9,11,13,21,23,25-octaene is C[C@H]1C[C@H](C)NC2=CC=CC=C/C2=N\CCCCCC/N=C2\C=CC=CC=C2N1.
What is the InChIKey of (3S,5S)-3,5-dimethyl-2,6,14,21-tetrazatricyclo[20.5.0.07,13]heptacosa-1(27),7,9,11,13,21,23,25-octaene?
The InChIKey is LSEDVKYGFKNXQJ-KELNJLITSA-N. The full InChI is InChI=1S/C25H34N4/c1-20-19-21(2)29-25-16-10-6-8-14-23(25)27-18-12-4-3-11-17-26-22-13-7-5-9-15-24(22)28-20/h5-10,13-16,20-21,28-29H,3-4,11-12,17-19H2,1-2H3/b26-22+,27-23+/t20-,21-/m0/s1.
What are the key properties of (3S,5S)-3,5-dimethyl-2,6,14,21-tetrazatricyclo[20.5.0.07,13]heptacosa-1(27),7,9,11,13,21,23,25-octaene?
(3S,5S)-3,5-dimethyl-2,6,14,21-tetrazatricyclo[20.5.0.07,13]heptacosa-1(27),7,9,11,13,21,23,25-octaene has a molecular weight of 390.57 g/mol, XLogP of 4.81, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3,5-dimethyl-2,6,14,21-tetrazatricyclo[20.5.0.07,13]heptacosa-1(27),7,9,11,13,21,23,25-octaene is sourced from PubChem (CID 10916160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).