(4S)-4-hepta-1,4-dienyl-1,5,9-triazacyclotridecan-2-one

C17H31N3O — CID 155293166

IUPAC(4S)-4-hepta-1,4-dienyl-1,5,9-triazacyclotridecan-2-one
SMILESCCC=CCC=C[C@@H]1CC(=O)NCCCCNCCCN1
InChIInChI=1S/C17H31N3O/c1-2-3-4-5-6-10-16-15-17(21)20-13-8-7-11-18-12-9-14-19-16/h3-4,6,10,16,18-19H,2,5,7-9,11-15H2,1H3,(H,20,21)/t16-/m1/s1
InChIKeyAOGXOBPXWJDHTR-MRXNPFEDSA-N
MW293.45 g/mol
LogP2.14
Rot. Bonds4

About (4S)-4-hepta-1,4-dienyl-1,5,9-triazacyclotridecan-2-one

(4S)-4-hepta-1,4-dienyl-1,5,9-triazacyclotridecan-2-one (PubChem CID 155293166) has the molecular formula C17H31N3O and a molecular weight of 293.45 g/mol. Its IUPAC name is (4S)-4-hepta-1,4-dienyl-1,5,9-triazacyclotridecan-2-one.

Molecular Properties

Compound Name(4S)-4-hepta-1,4-dienyl-1,5,9-triazacyclotridecan-2-one
PubChem CID155293166
Molecular FormulaC17H31N3O
Molecular Weight293.45 g/mol
Exact Mass293.25
IUPAC Name(4S)-4-hepta-1,4-dienyl-1,5,9-triazacyclotridecan-2-one
SMILESCCC=CCC=C[C@@H]1CC(=O)NCCCCNCCCN1
InChIInChI=1S/C17H31N3O/c1-2-3-4-5-6-10-16-15-17(21)20-13-8-7-11-18-12-9-14-19-16/h3-4,6,10,16,18-19H,2,5,7-9,11-15H2,1H3,(H,20,21)/t16-/m1/s1
InChIKeyAOGXOBPXWJDHTR-MRXNPFEDSA-N
XLogP2.14
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (4S)-4-hepta-1,4-dienyl-1,5,9-triazacyclotridecan-2-one?
The IUPAC name of (4S)-4-hepta-1,4-dienyl-1,5,9-triazacyclotridecan-2-one (CID 155293166) is (4S)-4-hepta-1,4-dienyl-1,5,9-triazacyclotridecan-2-one.
What is the SMILES notation for (4S)-4-hepta-1,4-dienyl-1,5,9-triazacyclotridecan-2-one?
The canonical SMILES for (4S)-4-hepta-1,4-dienyl-1,5,9-triazacyclotridecan-2-one is CCC=CCC=C[C@@H]1CC(=O)NCCCCNCCCN1.
What is the InChIKey of (4S)-4-hepta-1,4-dienyl-1,5,9-triazacyclotridecan-2-one?
The InChIKey is AOGXOBPXWJDHTR-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H31N3O/c1-2-3-4-5-6-10-16-15-17(21)20-13-8-7-11-18-12-9-14-19-16/h3-4,6,10,16,18-19H,2,5,7-9,11-15H2,1H3,(H,20,21)/t16-/m1/s1.
What are the key properties of (4S)-4-hepta-1,4-dienyl-1,5,9-triazacyclotridecan-2-one?
(4S)-4-hepta-1,4-dienyl-1,5,9-triazacyclotridecan-2-one has a molecular weight of 293.45 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hepta-1,4-dienyl-1,5,9-triazacyclotridecan-2-one is sourced from PubChem (CID 155293166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).