N-cyclopropyl-3-[(4Z,7Z,10Z)-1-hexanoyl-2-methyl-1-azacyclotrideca-4,7,10-trien-3-yl]propanamide

C25H40N2O2 — CID 71235323

IUPACN-cyclopropyl-3-[(4Z,7Z,10Z)-1-hexanoyl-2-methyl-1-azacyclotrideca-4,7,10-trien-3-yl]propanamide
SMILESCCCCCC(=O)N1CC/C=C\C/C=C\C/C=C\C(CCC(=O)NC2CC2)C1C
InChIInChI=1S/C25H40N2O2/c1-3-4-11-15-25(29)27-20-13-10-8-6-5-7-9-12-14-22(21(27)2)16-19-24(28)26-23-17-18-23/h5,7-8,10,12,14,21-23H,3-4,6,9,11,13,15-20H2,1-2H3,(H,26,28)/b7-5-,10-8-,14-12-
InChIKeyUYQJTARCLKSDRK-NJSJBVFBSA-N
MW400.61 g/mol
LogP5.31
Rot. Bonds8

About N-cyclopropyl-3-[(4Z,7Z,10Z)-1-hexanoyl-2-methyl-1-azacyclotrideca-4,7,10-trien-3-yl]propanamide

N-cyclopropyl-3-[(4Z,7Z,10Z)-1-hexanoyl-2-methyl-1-azacyclotrideca-4,7,10-trien-3-yl]propanamide (PubChem CID 71235323) has the molecular formula C25H40N2O2 and a molecular weight of 400.61 g/mol. Its IUPAC name is N-cyclopropyl-3-[(4Z,7Z,10Z)-1-hexanoyl-2-methyl-1-azacyclotrideca-4,7,10-trien-3-yl]propanamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[(4Z,7Z,10Z)-1-hexanoyl-2-methyl-1-azacyclotrideca-4,7,10-trien-3-yl]propanamide
PubChem CID71235323
Molecular FormulaC25H40N2O2
Molecular Weight400.61 g/mol
Exact Mass400.31
IUPAC NameN-cyclopropyl-3-[(4Z,7Z,10Z)-1-hexanoyl-2-methyl-1-azacyclotrideca-4,7,10-trien-3-yl]propanamide
SMILESCCCCCC(=O)N1CC/C=C\C/C=C\C/C=C\C(CCC(=O)NC2CC2)C1C
InChIInChI=1S/C25H40N2O2/c1-3-4-11-15-25(29)27-20-13-10-8-6-5-7-9-12-14-22(21(27)2)16-19-24(28)26-23-17-18-23/h5,7-8,10,12,14,21-23H,3-4,6,9,11,13,15-20H2,1-2H3,(H,26,28)/b7-5-,10-8-,14-12-
InChIKeyUYQJTARCLKSDRK-NJSJBVFBSA-N
XLogP5.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[(4Z,7Z,10Z)-1-hexanoyl-2-methyl-1-azacyclotrideca-4,7,10-trien-3-yl]propanamide?
The IUPAC name of N-cyclopropyl-3-[(4Z,7Z,10Z)-1-hexanoyl-2-methyl-1-azacyclotrideca-4,7,10-trien-3-yl]propanamide (CID 71235323) is N-cyclopropyl-3-[(4Z,7Z,10Z)-1-hexanoyl-2-methyl-1-azacyclotrideca-4,7,10-trien-3-yl]propanamide.
What is the SMILES notation for N-cyclopropyl-3-[(4Z,7Z,10Z)-1-hexanoyl-2-methyl-1-azacyclotrideca-4,7,10-trien-3-yl]propanamide?
The canonical SMILES for N-cyclopropyl-3-[(4Z,7Z,10Z)-1-hexanoyl-2-methyl-1-azacyclotrideca-4,7,10-trien-3-yl]propanamide is CCCCCC(=O)N1CC/C=C\C/C=C\C/C=C\C(CCC(=O)NC2CC2)C1C.
What is the InChIKey of N-cyclopropyl-3-[(4Z,7Z,10Z)-1-hexanoyl-2-methyl-1-azacyclotrideca-4,7,10-trien-3-yl]propanamide?
The InChIKey is UYQJTARCLKSDRK-NJSJBVFBSA-N. The full InChI is InChI=1S/C25H40N2O2/c1-3-4-11-15-25(29)27-20-13-10-8-6-5-7-9-12-14-22(21(27)2)16-19-24(28)26-23-17-18-23/h5,7-8,10,12,14,21-23H,3-4,6,9,11,13,15-20H2,1-2H3,(H,26,28)/b7-5-,10-8-,14-12-.
What are the key properties of N-cyclopropyl-3-[(4Z,7Z,10Z)-1-hexanoyl-2-methyl-1-azacyclotrideca-4,7,10-trien-3-yl]propanamide?
N-cyclopropyl-3-[(4Z,7Z,10Z)-1-hexanoyl-2-methyl-1-azacyclotrideca-4,7,10-trien-3-yl]propanamide has a molecular weight of 400.61 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[(4Z,7Z,10Z)-1-hexanoyl-2-methyl-1-azacyclotrideca-4,7,10-trien-3-yl]propanamide is sourced from PubChem (CID 71235323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).