N-[1-(2-acetyl-3-azabicyclo[3.1.0]hexan-3-yl)-4-methyl-1-oxopentan-2-yl]-3-(4-methylphenyl)prop-2-enamide

C23H30N2O3 — CID 90896719

IUPACN-[1-(2-acetyl-3-azabicyclo[3.1.0]hexan-3-yl)-4-methyl-1-oxopentan-2-yl]-3-(4-methylphenyl)prop-2-enamide
SMILESCC(=O)C1C2CC2CN1C(=O)C(CC(C)C)NC(=O)C=Cc1ccc(C)cc1
InChIInChI=1S/C23H30N2O3/c1-14(2)11-20(23(28)25-13-18-12-19(18)22(25)16(4)26)24-21(27)10-9-17-7-5-15(3)6-8-17/h5-10,14,18-20,22H,11-13H2,1-4H3,(H,24,27)
InChIKeyCUJMMOZQNMOQGX-UHFFFAOYSA-N
MW382.50 g/mol
LogP2.98
Rot. Bonds7

About N-[1-(2-acetyl-3-azabicyclo[3.1.0]hexan-3-yl)-4-methyl-1-oxopentan-2-yl]-3-(4-methylphenyl)prop-2-enamide

N-[1-(2-acetyl-3-azabicyclo[3.1.0]hexan-3-yl)-4-methyl-1-oxopentan-2-yl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 90896719) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is N-[1-(2-acetyl-3-azabicyclo[3.1.0]hexan-3-yl)-4-methyl-1-oxopentan-2-yl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[1-(2-acetyl-3-azabicyclo[3.1.0]hexan-3-yl)-4-methyl-1-oxopentan-2-yl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID90896719
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC NameN-[1-(2-acetyl-3-azabicyclo[3.1.0]hexan-3-yl)-4-methyl-1-oxopentan-2-yl]-3-(4-methylphenyl)prop-2-enamide
SMILESCC(=O)C1C2CC2CN1C(=O)C(CC(C)C)NC(=O)C=Cc1ccc(C)cc1
InChIInChI=1S/C23H30N2O3/c1-14(2)11-20(23(28)25-13-18-12-19(18)22(25)16(4)26)24-21(27)10-9-17-7-5-15(3)6-8-17/h5-10,14,18-20,22H,11-13H2,1-4H3,(H,24,27)
InChIKeyCUJMMOZQNMOQGX-UHFFFAOYSA-N
XLogP2.98
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[1-(2-acetyl-3-azabicyclo[3.1.0]hexan-3-yl)-4-methyl-1-oxopentan-2-yl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of N-[1-(2-acetyl-3-azabicyclo[3.1.0]hexan-3-yl)-4-methyl-1-oxopentan-2-yl]-3-(4-methylphenyl)prop-2-enamide (CID 90896719) is N-[1-(2-acetyl-3-azabicyclo[3.1.0]hexan-3-yl)-4-methyl-1-oxopentan-2-yl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-[1-(2-acetyl-3-azabicyclo[3.1.0]hexan-3-yl)-4-methyl-1-oxopentan-2-yl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for N-[1-(2-acetyl-3-azabicyclo[3.1.0]hexan-3-yl)-4-methyl-1-oxopentan-2-yl]-3-(4-methylphenyl)prop-2-enamide is CC(=O)C1C2CC2CN1C(=O)C(CC(C)C)NC(=O)C=Cc1ccc(C)cc1.
What is the InChIKey of N-[1-(2-acetyl-3-azabicyclo[3.1.0]hexan-3-yl)-4-methyl-1-oxopentan-2-yl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is CUJMMOZQNMOQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-14(2)11-20(23(28)25-13-18-12-19(18)22(25)16(4)26)24-21(27)10-9-17-7-5-15(3)6-8-17/h5-10,14,18-20,22H,11-13H2,1-4H3,(H,24,27).
What are the key properties of N-[1-(2-acetyl-3-azabicyclo[3.1.0]hexan-3-yl)-4-methyl-1-oxopentan-2-yl]-3-(4-methylphenyl)prop-2-enamide?
N-[1-(2-acetyl-3-azabicyclo[3.1.0]hexan-3-yl)-4-methyl-1-oxopentan-2-yl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 382.50 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-acetyl-3-azabicyclo[3.1.0]hexan-3-yl)-4-methyl-1-oxopentan-2-yl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 90896719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).