(2R)-2-[(Z)-hept-1-enyl]-1,5,9-triazacyclotridecan-4-one

C17H33N3O — CID 10902523

IUPAC(2R)-2-[(Z)-hept-1-enyl]-1,5,9-triazacyclotridecan-4-one
SMILESCCCCC/C=C\[C@H]1CC(=O)NCCCNCCCCN1
InChIInChI=1S/C17H33N3O/c1-2-3-4-5-6-10-16-15-17(21)20-14-9-12-18-11-7-8-13-19-16/h6,10,16,18-19H,2-5,7-9,11-15H2,1H3,(H,20,21)/b10-6-/t16-/m0/s1
InChIKeyMARPCEKTLJUZQK-DIEDAUMRSA-N
MW295.47 g/mol
LogP2.36
Rot. Bonds5

About (2R)-2-[(Z)-hept-1-enyl]-1,5,9-triazacyclotridecan-4-one

(2R)-2-[(Z)-hept-1-enyl]-1,5,9-triazacyclotridecan-4-one (PubChem CID 10902523) has the molecular formula C17H33N3O and a molecular weight of 295.47 g/mol. Its IUPAC name is (2R)-2-[(Z)-hept-1-enyl]-1,5,9-triazacyclotridecan-4-one.

Molecular Properties

Compound Name(2R)-2-[(Z)-hept-1-enyl]-1,5,9-triazacyclotridecan-4-one
PubChem CID10902523
Molecular FormulaC17H33N3O
Molecular Weight295.47 g/mol
Exact Mass295.26
IUPAC Name(2R)-2-[(Z)-hept-1-enyl]-1,5,9-triazacyclotridecan-4-one
SMILESCCCCC/C=C\[C@H]1CC(=O)NCCCNCCCCN1
InChIInChI=1S/C17H33N3O/c1-2-3-4-5-6-10-16-15-17(21)20-14-9-12-18-11-7-8-13-19-16/h6,10,16,18-19H,2-5,7-9,11-15H2,1H3,(H,20,21)/b10-6-/t16-/m0/s1
InChIKeyMARPCEKTLJUZQK-DIEDAUMRSA-N
XLogP2.36
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Arachidonylcyclopropylamide
CID 5311007
N-propyl arachidonoyl amine
CID 5283394
N-ethyl arachidonoyl amine
CID 5283391
N-isopropyl arachidonoyl amine
CID 5283395
N-butyl arachidonoyl amine
CID 5283396
N-(1S-methyl-propyl)arachidonoylamide
CID 5283401
N-(1R-methyl-propyl)arachidonoylamide
CID 5283402
(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoic acid allylamide
CID 10569413
(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoic acid sec-butylamide
CID 10832336
N-amyl arachidohoyl amine
CID 5283398
N-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]butanamide
CID 44406737
N-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]propanamide
CID 44406740

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(Z)-hept-1-enyl]-1,5,9-triazacyclotridecan-4-one?
The IUPAC name of (2R)-2-[(Z)-hept-1-enyl]-1,5,9-triazacyclotridecan-4-one (CID 10902523) is (2R)-2-[(Z)-hept-1-enyl]-1,5,9-triazacyclotridecan-4-one.
What is the SMILES notation for (2R)-2-[(Z)-hept-1-enyl]-1,5,9-triazacyclotridecan-4-one?
The canonical SMILES for (2R)-2-[(Z)-hept-1-enyl]-1,5,9-triazacyclotridecan-4-one is CCCCC/C=C\[C@H]1CC(=O)NCCCNCCCCN1.
What is the InChIKey of (2R)-2-[(Z)-hept-1-enyl]-1,5,9-triazacyclotridecan-4-one?
The InChIKey is MARPCEKTLJUZQK-DIEDAUMRSA-N. The full InChI is InChI=1S/C17H33N3O/c1-2-3-4-5-6-10-16-15-17(21)20-14-9-12-18-11-7-8-13-19-16/h6,10,16,18-19H,2-5,7-9,11-15H2,1H3,(H,20,21)/b10-6-/t16-/m0/s1.
What are the key properties of (2R)-2-[(Z)-hept-1-enyl]-1,5,9-triazacyclotridecan-4-one?
(2R)-2-[(Z)-hept-1-enyl]-1,5,9-triazacyclotridecan-4-one has a molecular weight of 295.47 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(Z)-hept-1-enyl]-1,5,9-triazacyclotridecan-4-one is sourced from PubChem (CID 10902523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).