(2R,6S)-4-[6-(prop-2-ynylamino)hexyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C18H26N2O2 — CID 134603004

IUPAC(2R,6S)-4-[6-(prop-2-ynylamino)hexyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC#CCNCCCCCCN1C(=O)[C@@H]2C3CCC(C3)[C@@H]2C1=O
InChIInChI=1S/C18H26N2O2/c1-2-9-19-10-5-3-4-6-11-20-17(21)15-13-7-8-14(12-13)16(15)18(20)22/h1,13-16,19H,3-12H2/t13?,14?,15-,16+
InChIKeyABXNLWQMHAUVAC-STONLHKKSA-N
MW302.42 g/mol
LogP1.80
Rot. Bonds8

About (2R,6S)-4-[6-(prop-2-ynylamino)hexyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(2R,6S)-4-[6-(prop-2-ynylamino)hexyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 134603004) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (2R,6S)-4-[6-(prop-2-ynylamino)hexyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(2R,6S)-4-[6-(prop-2-ynylamino)hexyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID134603004
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name(2R,6S)-4-[6-(prop-2-ynylamino)hexyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC#CCNCCCCCCN1C(=O)[C@@H]2C3CCC(C3)[C@@H]2C1=O
InChIInChI=1S/C18H26N2O2/c1-2-9-19-10-5-3-4-6-11-20-17(21)15-13-7-8-14(12-13)16(15)18(20)22/h1,13-16,19H,3-12H2/t13?,14?,15-,16+
InChIKeyABXNLWQMHAUVAC-STONLHKKSA-N
XLogP1.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[6-(prop-2-ynylamino)hexyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (2R,6S)-4-[6-(prop-2-ynylamino)hexyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 134603004) is (2R,6S)-4-[6-(prop-2-ynylamino)hexyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (2R,6S)-4-[6-(prop-2-ynylamino)hexyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (2R,6S)-4-[6-(prop-2-ynylamino)hexyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is C#CCNCCCCCCN1C(=O)[C@@H]2C3CCC(C3)[C@@H]2C1=O.
What is the InChIKey of (2R,6S)-4-[6-(prop-2-ynylamino)hexyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is ABXNLWQMHAUVAC-STONLHKKSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-2-9-19-10-5-3-4-6-11-20-17(21)15-13-7-8-14(12-13)16(15)18(20)22/h1,13-16,19H,3-12H2/t13?,14?,15-,16+.
What are the key properties of (2R,6S)-4-[6-(prop-2-ynylamino)hexyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(2R,6S)-4-[6-(prop-2-ynylamino)hexyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 302.42 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[6-(prop-2-ynylamino)hexyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 134603004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).