N-[8-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide

C24H30N4O2 — CID 59288975

IUPACN-[8-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc2c(c1)n1n(-c3cc(C(C)(C)CC(C)(C)C)ccc3O)n21
InChIInChI=1S/C24H30N4O2/c1-15(2)22(30)25-17-9-10-18-19(13-17)27-26(18)28(27)20-12-16(8-11-21(20)29)24(6,7)14-23(3,4)5/h8-13,29H,1,14H2,2-7H3,(H,25,30)
InChIKeyXEPPHPANIPJATC-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.35
Rot. Bonds5

About N-[8-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide

N-[8-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide (PubChem CID 59288975) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[8-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[8-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide
PubChem CID59288975
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC NameN-[8-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc2c(c1)n1n(-c3cc(C(C)(C)CC(C)(C)C)ccc3O)n21
InChIInChI=1S/C24H30N4O2/c1-15(2)22(30)25-17-9-10-18-19(13-17)27-26(18)28(27)20-12-16(8-11-21(20)29)24(6,7)14-23(3,4)5/h8-13,29H,1,14H2,2-7H3,(H,25,30)
InChIKeyXEPPHPANIPJATC-UHFFFAOYSA-N
XLogP5.35
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[8-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide?
The IUPAC name of N-[8-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide (CID 59288975) is N-[8-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[8-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide?
The canonical SMILES for N-[8-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc2c(c1)n1n(-c3cc(C(C)(C)CC(C)(C)C)ccc3O)n21.
What is the InChIKey of N-[8-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide?
The InChIKey is XEPPHPANIPJATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-15(2)22(30)25-17-9-10-18-19(13-17)27-26(18)28(27)20-12-16(8-11-21(20)29)24(6,7)14-23(3,4)5/h8-13,29H,1,14H2,2-7H3,(H,25,30).
What are the key properties of N-[8-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide?
N-[8-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide has a molecular weight of 406.53 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide is sourced from PubChem (CID 59288975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).