(1R,7S)-4-(3-pyren-1-ylpropyl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C26H21N3O2 — CID 10549385

IUPAC(1R,7S)-4-(3-pyren-1-ylpropyl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=c1n(CCCc2ccc3ccc4cccc5ccc2c3c45)c(=O)n2n1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C26H21N3O2/c30-25-27(26(31)29-21-12-11-20(15-21)28(25)29)14-2-5-16-6-7-19-9-8-17-3-1-4-18-10-13-22(16)24(19)23(17)18/h1,3-4,6-13,20-21H,2,5,14-15H2/t20-,21+
InChIKeyUKSDTRSNYKDFTD-OYRHEFFESA-N
MW407.47 g/mol
LogP4.40
Rot. Bonds4

About (1R,7S)-4-(3-pyren-1-ylpropyl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,7S)-4-(3-pyren-1-ylpropyl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 10549385) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is (1R,7S)-4-(3-pyren-1-ylpropyl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,7S)-4-(3-pyren-1-ylpropyl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID10549385
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Name(1R,7S)-4-(3-pyren-1-ylpropyl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=c1n(CCCc2ccc3ccc4cccc5ccc2c3c45)c(=O)n2n1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C26H21N3O2/c30-25-27(26(31)29-21-12-11-20(15-21)28(25)29)14-2-5-16-6-7-19-9-8-17-3-1-4-18-10-13-22(16)24(19)23(17)18/h1,3-4,6-13,20-21H,2,5,14-15H2/t20-,21+
InChIKeyUKSDTRSNYKDFTD-OYRHEFFESA-N
XLogP4.40
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,7S)-4-(3-pyren-1-ylpropyl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,7S)-4-(3-pyren-1-ylpropyl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 10549385) is (1R,7S)-4-(3-pyren-1-ylpropyl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,7S)-4-(3-pyren-1-ylpropyl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,7S)-4-(3-pyren-1-ylpropyl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=c1n(CCCc2ccc3ccc4cccc5ccc2c3c45)c(=O)n2n1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,7S)-4-(3-pyren-1-ylpropyl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is UKSDTRSNYKDFTD-OYRHEFFESA-N. The full InChI is InChI=1S/C26H21N3O2/c30-25-27(26(31)29-21-12-11-20(15-21)28(25)29)14-2-5-16-6-7-19-9-8-17-3-1-4-18-10-13-22(16)24(19)23(17)18/h1,3-4,6-13,20-21H,2,5,14-15H2/t20-,21+.
What are the key properties of (1R,7S)-4-(3-pyren-1-ylpropyl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,7S)-4-(3-pyren-1-ylpropyl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 407.47 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-4-(3-pyren-1-ylpropyl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 10549385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).