(3R,8R)-2,9,17,24-tetrazatetracyclo[23.5.0.03,8.010,16]triaconta-1,10,12,14,16,25,27,29-octaene

C26H34N4 — CID 177449383

IUPAC(3R,8R)-2,9,17,24-tetrazatetracyclo[23.5.0.03,8.010,16]triaconta-1,10,12,14,16,25,27,29-octaene
SMILESC1=CC=C2NCCCCCC/N=C3\C=CC=CC=C3N[C@@H]3CCCC[C@H]3/N=C/2C=C1
InChIInChI=1S/C26H34N4/c1-2-12-20-28-22-14-6-4-8-16-24(22)30-26-18-10-9-17-25(26)29-23-15-7-3-5-13-21(23)27-19-11-1/h3-8,13-16,25-27,30H,1-2,9-12,17-20H2/b28-22+,29-23+/t25-,26-/m1/s1
InChIKeyUBBZEVALLZRJFC-UOPSBLKESA-N
MW402.59 g/mol
LogP4.95
Rot. Bonds

About (3R,8R)-2,9,17,24-tetrazatetracyclo[23.5.0.03,8.010,16]triaconta-1,10,12,14,16,25,27,29-octaene

(3R,8R)-2,9,17,24-tetrazatetracyclo[23.5.0.03,8.010,16]triaconta-1,10,12,14,16,25,27,29-octaene (PubChem CID 177449383) has the molecular formula C26H34N4 and a molecular weight of 402.59 g/mol. Its IUPAC name is (3R,8R)-2,9,17,24-tetrazatetracyclo[23.5.0.03,8.010,16]triaconta-1,10,12,14,16,25,27,29-octaene.

Molecular Properties

Compound Name(3R,8R)-2,9,17,24-tetrazatetracyclo[23.5.0.03,8.010,16]triaconta-1,10,12,14,16,25,27,29-octaene
PubChem CID177449383
Molecular FormulaC26H34N4
Molecular Weight402.59 g/mol
Exact Mass402.28
IUPAC Name(3R,8R)-2,9,17,24-tetrazatetracyclo[23.5.0.03,8.010,16]triaconta-1,10,12,14,16,25,27,29-octaene
SMILESC1=CC=C2NCCCCCC/N=C3\C=CC=CC=C3N[C@@H]3CCCC[C@H]3/N=C/2C=C1
InChIInChI=1S/C26H34N4/c1-2-12-20-28-22-14-6-4-8-16-24(22)30-26-18-10-9-17-25(26)29-23-15-7-3-5-13-21(23)27-19-11-1/h3-8,13-16,25-27,30H,1-2,9-12,17-20H2/b28-22+,29-23+/t25-,26-/m1/s1
InChIKeyUBBZEVALLZRJFC-UOPSBLKESA-N
XLogP4.95
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,8R)-2,9,17,24-tetrazatetracyclo[23.5.0.03,8.010,16]triaconta-1,10,12,14,16,25,27,29-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,8R)-2,9,17,24-tetrazatetracyclo[23.5.0.03,8.010,16]triaconta-1,10,12,14,16,25,27,29-octaene?
The IUPAC name of (3R,8R)-2,9,17,24-tetrazatetracyclo[23.5.0.03,8.010,16]triaconta-1,10,12,14,16,25,27,29-octaene (CID 177449383) is (3R,8R)-2,9,17,24-tetrazatetracyclo[23.5.0.03,8.010,16]triaconta-1,10,12,14,16,25,27,29-octaene.
What is the SMILES notation for (3R,8R)-2,9,17,24-tetrazatetracyclo[23.5.0.03,8.010,16]triaconta-1,10,12,14,16,25,27,29-octaene?
The canonical SMILES for (3R,8R)-2,9,17,24-tetrazatetracyclo[23.5.0.03,8.010,16]triaconta-1,10,12,14,16,25,27,29-octaene is C1=CC=C2NCCCCCC/N=C3\C=CC=CC=C3N[C@@H]3CCCC[C@H]3/N=C/2C=C1.
What is the InChIKey of (3R,8R)-2,9,17,24-tetrazatetracyclo[23.5.0.03,8.010,16]triaconta-1,10,12,14,16,25,27,29-octaene?
The InChIKey is UBBZEVALLZRJFC-UOPSBLKESA-N. The full InChI is InChI=1S/C26H34N4/c1-2-12-20-28-22-14-6-4-8-16-24(22)30-26-18-10-9-17-25(26)29-23-15-7-3-5-13-21(23)27-19-11-1/h3-8,13-16,25-27,30H,1-2,9-12,17-20H2/b28-22+,29-23+/t25-,26-/m1/s1.
What are the key properties of (3R,8R)-2,9,17,24-tetrazatetracyclo[23.5.0.03,8.010,16]triaconta-1,10,12,14,16,25,27,29-octaene?
(3R,8R)-2,9,17,24-tetrazatetracyclo[23.5.0.03,8.010,16]triaconta-1,10,12,14,16,25,27,29-octaene has a molecular weight of 402.59 g/mol, XLogP of 4.95, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R)-2,9,17,24-tetrazatetracyclo[23.5.0.03,8.010,16]triaconta-1,10,12,14,16,25,27,29-octaene is sourced from PubChem (CID 177449383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).