N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(13),5,9-trien-8-yl)butanamide

C22H28N4O2 — CID 166885956

IUPACN-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(13),5,9-trien-8-yl)butanamide
SMILESC=C(C)/C=C\C(=C/C)NC(=O)CCCN1C(=O)C2=CCCN2C2=CCCN=C21
InChIInChI=1S/C22H28N4O2/c1-4-17(12-11-16(2)3)24-20(27)10-7-15-26-21-18(8-5-13-23-21)25-14-6-9-19(25)22(26)28/h4,8-9,11-12H,2,5-7,10,13-15H2,1,3H3,(H,24,27)/b12-11-,17-4-
InChIKeyRYOCLBWWFXBTOD-WAQVFMMLSA-N
MW380.49 g/mol
LogP3.04
Rot. Bonds7

About N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(13),5,9-trien-8-yl)butanamide

N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(13),5,9-trien-8-yl)butanamide (PubChem CID 166885956) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(13),5,9-trien-8-yl)butanamide.

Molecular Properties

Compound NameN-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(13),5,9-trien-8-yl)butanamide
PubChem CID166885956
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC NameN-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(13),5,9-trien-8-yl)butanamide
SMILESC=C(C)/C=C\C(=C/C)NC(=O)CCCN1C(=O)C2=CCCN2C2=CCCN=C21
InChIInChI=1S/C22H28N4O2/c1-4-17(12-11-16(2)3)24-20(27)10-7-15-26-21-18(8-5-13-23-21)25-14-6-9-19(25)22(26)28/h4,8-9,11-12H,2,5-7,10,13-15H2,1,3H3,(H,24,27)/b12-11-,17-4-
InChIKeyRYOCLBWWFXBTOD-WAQVFMMLSA-N
XLogP3.04
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(13),5,9-trien-8-yl)butanamide?
The IUPAC name of N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(13),5,9-trien-8-yl)butanamide (CID 166885956) is N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(13),5,9-trien-8-yl)butanamide.
What is the SMILES notation for N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(13),5,9-trien-8-yl)butanamide?
The canonical SMILES for N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(13),5,9-trien-8-yl)butanamide is C=C(C)/C=C\C(=C/C)NC(=O)CCCN1C(=O)C2=CCCN2C2=CCCN=C21.
What is the InChIKey of N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(13),5,9-trien-8-yl)butanamide?
The InChIKey is RYOCLBWWFXBTOD-WAQVFMMLSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-4-17(12-11-16(2)3)24-20(27)10-7-15-26-21-18(8-5-13-23-21)25-14-6-9-19(25)22(26)28/h4,8-9,11-12H,2,5-7,10,13-15H2,1,3H3,(H,24,27)/b12-11-,17-4-.
What are the key properties of N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(13),5,9-trien-8-yl)butanamide?
N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(13),5,9-trien-8-yl)butanamide has a molecular weight of 380.49 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(13),5,9-trien-8-yl)butanamide is sourced from PubChem (CID 166885956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).